CID 57328170
Aeruginazole da1497
Structural Information
- Molecular Formula
- C68H91N17O14S4
- SMILES
- CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C2=NC(=CS2)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C(=O)NCC(=O)N5CCC[C@H]5C(=O)N[C@H](C6=NC(=CS6)C(=O)N[C@@H](C(=O)N[C@H](C7=NC(=CS7)C(=O)N1)C)CO)C(C)C)C(C)C)CC(C)C)CC8=CC=CC=C8)C
- InChI
- InChI=1S/C68H91N17O14S4/c1-11-36(8)54-64(99)72-37(9)55(90)69-25-49(87)74-41(24-39-17-13-12-14-18-39)67-78-43(29-101-67)56(91)70-26-50(88)84-21-15-19-47(84)61(96)75-40(23-33(2)3)66-79-46(31-102-66)59(94)81-52(34(4)5)63(98)71-27-51(89)85-22-16-20-48(85)62(97)82-53(35(6)7)68-80-44(32-103-68)58(93)76-42(28-86)57(92)73-38(10)65-77-45(30-100-65)60(95)83-54/h12-14,17-18,29-38,40-42,47-48,52-54,86H,11,15-16,19-28H2,1-10H3,(H,69,90)(H,70,91)(H,71,98)(H,72,99)(H,73,92)(H,74,87)(H,75,96)(H,76,93)(H,81,94)(H,82,97)(H,83,95)/t36-,37-,38-,40-,41-,42+,47-,48-,52-,53-,54-/m0/s1
- InChIKey
- KXADSWRPKUGJMS-JMJNBSKCSA-N
- Compound name
- (2S,5S,18S,24S,27S,34S,37R,44S,47S,56S)-18-benzyl-27-[(2S)-butan-2-yl]-37-(hydroxymethyl)-24,34-dimethyl-2-(2-methylpropyl)-44,56-di(propan-2-yl)-16,32,42,61-tetrathia-3,9,12,19,22,25,28,35,38,45,51,54,57,62,63,64,65-heptadecazaheptacyclo[57.2.1.114,17.130,33.140,43.05,9.047,51]pentahexaconta-1(62),14,17(65),30,33(64),40,43(63),59-octaene-4,10,13,20,23,26,29,36,39,46,52,55,58-tridecone
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1498.5887 | 242.7 |
[M+Na]+ | 1520.5706 | 254.9 |
[M-H]- | 1496.5741 | 234.9 |
[M+NH4]+ | 1515.6152 | 244.2 |
[M+K]+ | 1536.5446 | 240.6 |
[M+H-H2O]+ | 1480.5787 | 222.7 |
[M+HCOO]- | 1542.5796 | 245.1 |
[M+CH3COO]- | 1556.5953 | 247.4 |
[M+Na-2H]- | 1518.5561 | 231.6 |
[M]+ | 1497.5809 | 265.5 |
[M]- | 1497.5819 | 265.5 |
Literature stripe
Patent stripe
No patent data available for this compound.