CID 73336238
Apg-1387
Structural Information
- Molecular Formula
- C60H72N10O10S2
- SMILES
- C[C@@H](C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)S(=O)(=O)C5=CC(=CC=C5)S(=O)(=O)N6CC[C@H]7CC[C@H](N7C(=O)[C@H](C6)NC(=O)[C@H](C)NC)C(=O)NC(C8=CC=CC=C8)C9=CC=CC=C9)NC
- InChI
- InChI=1S/C60H72N10O10S2/c1-39(61-3)55(71)63-49-37-67(34-32-45-28-30-51(69(45)59(49)75)57(73)65-53(41-18-9-5-10-19-41)42-20-11-6-12-21-42)81(77,78)47-26-17-27-48(36-47)82(79,80)68-35-33-46-29-31-52(70(46)60(76)50(38-68)64-56(72)40(2)62-4)58(74)66-54(43-22-13-7-14-23-43)44-24-15-8-16-25-44/h5-27,36,39-40,45-46,49-54,61-62H,28-35,37-38H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74)/t39-,40-,45+,46+,49-,50-,51-,52-/m0/s1
- InChIKey
- AKLBERUGKZNEJY-RTEPGWBGSA-N
- Compound name
- (5S,8S,10aR)-3-[3-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]sulfonyl]phenyl]sulfonyl-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1157.4947 | 302.5 |
[M+Na]+ | 1179.4766 | 302.9 |
[M-H]- | 1155.4801 | 302.7 |
[M+NH4]+ | 1174.5212 | 302.8 |
[M+K]+ | 1195.4506 | 302.7 |
[M+H-H2O]+ | 1139.4847 | 301.8 |
[M+HCOO]- | 1201.4856 | 303.0 |
[M+CH3COO]- | 1215.5013 | 303.2 |
[M+Na-2H]- | 1177.4621 | 304.1 |
[M]+ | 1156.4869 | 304.3 |
[M]- | 1156.4879 | 304.3 |