CID 71539018
Ec1169
Structural Information
- Molecular Formula
- C78H112N14O28S3
- SMILES
- CCCC(=O)OCN([C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CC3=CC=C(C=C3)CNC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)OC(=O)C)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]4CCCCN4C
- InChI
- InChI=1S/C78H112N14O28S3/c1-9-15-64(102)119-41-92(72(108)65(43(5)10-2)88-70(107)57-17-12-14-29-91(57)8)58(42(3)4)37-59(120-45(7)93)71-85-55(39-121-71)69(106)81-49(33-46-22-24-50(94)25-23-46)32-44(6)66(103)89-90-78(117)118-30-31-122-123-40-56(75(113)114)84-68(105)54(36-63(100)101)83-67(104)53(35-62(98)99)82-60(95)34-47-18-20-48(21-19-47)38-80-76(115)79-28-13-11-16-51(73(109)110)86-77(116)87-52(74(111)112)26-27-61(96)97/h18-25,39,42-44,49,51-54,56-59,65,94H,9-17,26-38,40-41H2,1-8H3,(H,81,106)(H,82,95)(H,83,104)(H,84,105)(H,88,107)(H,89,103)(H,90,117)(H,96,97)(H,98,99)(H,100,101)(H,109,110)(H,111,112)(H,113,114)(H2,79,80,115)(H2,86,87,116)/t43-,44-,49+,51-,52-,53-,54-,56-,57+,58+,59+,65-/m0/s1
- InChIKey
- FHMWPGDRYQRIPB-IEAKDTJSSA-N
- Compound name
- (2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1789.7005 | 423.2 |
[M+Na]+ | 1811.6824 | 410.0 |
[M-H]- | 1787.6859 | 434.6 |
[M+NH4]+ | 1806.7270 | 420.2 |
[M+K]+ | 1827.6564 | 407.2 |
[M+H-H2O]+ | 1771.6905 | 393.6 |
[M+HCOO]- | 1833.6914 | 416.2 |
[M+CH3COO]- | 1847.7071 | 414.3 |
[M+Na-2H]- | 1809.6679 | 459.2 |
[M]+ | 1788.6927 | 427.8 |
[M]- | 1788.6937 | 427.8 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.