CID 71311686
218433-98-8
Structural Information
- Molecular Formula
- C65H92N20O15S
- SMILES
- CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CCC(=O)N)NC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7
- InChI
- InChI=1S/C65H92N20O15S/c1-34(2)23-43(58(94)78-42(11-7-21-71-64(68)69)63(99)85-22-8-12-49(85)62(98)73-29-52(67)89)77-54(91)30-74-56(92)44(24-35-15-17-38(87)18-16-35)79-61(97)47(31-86)82-59(95)45(25-36-27-72-40-10-4-3-9-39(36)40)80-60(96)46(26-37-28-70-33-75-37)81-57(93)41(19-20-51(66)88)76-53(90)14-6-5-13-50-55-48(32-101-50)83-65(100)84-55/h3-4,9-10,15-18,27-28,33-34,41-50,55,72,86-87H,5-8,11-14,19-26,29-32H2,1-2H3,(H2,66,88)(H2,67,89)(H,70,75)(H,73,98)(H,74,92)(H,76,90)(H,77,91)(H,78,94)(H,79,97)(H,80,96)(H,81,93)(H,82,95)(H4,68,69,71)(H2,83,84,100)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,55-/m0/s1
- InChIKey
- KZAFISRCTGJDLA-PVPGZCQVSA-N
- Compound name
- (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1425.6844 | 360.2 |
[M+Na]+ | 1447.6663 | 352.6 |
[M-H]- | 1423.6698 | 363.1 |
[M+NH4]+ | 1442.7109 | 358.9 |
[M+K]+ | 1463.6403 | 362.7 |
[M+H-H2O]+ | 1407.6744 | 331.8 |
[M+HCOO]- | 1469.6753 | 355.7 |
[M+CH3COO]- | 1483.6910 | 355.0 |
[M+Na-2H]- | 1445.6518 | 384.4 |
[M]+ | 1424.6766 | 384.0 |
[M]- | 1424.6776 | 384.0 |
Literature stripe
No literature data available for this compound.