CID 172915694
Pegulicianine
Structural Information
- Molecular Formula
- C121H157N17O23S4
- SMILES
- CCCCNC(=O)CCCCCN1C(=O)CC(C1=O)SC[C@@H](C(=O)N)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CCCCC[N+]2=C(C(C3=C2C=CC(=C3)S(=O)(=O)O)(C)C)/C=C/C=C/C=C\4/C(C5=C(C4(C)C)C=C(C=C5)S(=O)(=O)O)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CCCCCNC(=O)C6CCC(CC6)S(=O)(=O)C7=CC=CC=C7C8=C9C=CC(=CC9=[O+]C1=C8C=CC(=C1)N1CCC2=CC=CC=C21)N1CCC2=CC=CC=C21
- InChI
- InChI=1S/C121H155N17O23S4/c1-7-9-58-125-106(139)41-18-13-29-64-138-112(145)74-103(118(138)150)162-78-97(114(122)146)133-111(144)77-160-69-68-159-67-62-128-116(148)95(35-25-27-59-126-107(140)42-17-12-28-63-137-100-55-51-86(165(156,157)158)73-94(100)121(5,6)105(137)40-15-10-14-34-92-87(8-2)88-54-50-85(164(153,154)155)72-93(88)120(92,3)4)134-117(149)96(36-30-61-129-119(123)124)132-110(143)76-131-109(142)75-130-108(141)43-16-11-26-60-127-115(147)81-44-48-84(49-45-81)163(151,152)104-39-24-21-33-91(104)113-89-52-46-82(135-65-56-79-31-19-22-37-98(79)135)70-101(89)161-102-71-83(47-53-90(102)113)136-66-57-80-32-20-23-38-99(80)136/h10,14-15,19-24,31-34,37-40,46-47,50-55,70-73,81,84,87,95-97,103H,7-9,11-13,16-18,25-30,35-36,41-45,48-49,56-69,74-78H2,1-6H3,(H15-2,122,123,124,125,126,127,128,129,130,131,132,133,134,139,140,141,142,143,144,146,147,148,149,153,154,155,156,157,158)/p+2/b14-10+,40-15+,92-34-/t81?,84?,87?,95-,96-,97-,103?/m0/s1
- InChIKey
- JUYCICYAFCLDNR-HEKFMZSQSA-P
- Compound name
- 1-[6-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-(butylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2S)-2-[[2-[[2-[6-[[4-[2-[3,6-bis(2,3-dihydroindol-1-yl)xanthen-10-ium-9-yl]phenyl]sulfonylcyclohexanecarbonyl]amino]hexanoylamino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 2345.0593 | 382.2 |
[M+Na]+ | 2367.0412 | 391.3 |
[M-H]- | 2343.0447 | 391.1 |
[M+NH4]+ | 2362.0858 | 388.3 |
[M+K]+ | 2383.0152 | 387.6 |
[M+H-H2O]+ | 2327.0493 | 367.0 |
[M+HCOO]- | 2389.0502 | 385.3 |
[M+CH3COO]- | 2403.0659 | 383.9 |
[M+Na-2H]- | 2365.0267 | 416.5 |
[M]+ | 2344.0515 | 424.4 |
[M]- | 2344.0525 | 424.4 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.