CID 5311119
180981-09-3
Structural Information
- Molecular Formula
- C64H95N19O13
- SMILES
- C1CCC2C(C1)C[C@H](N2C(=O)[C@@H](C3CC4=CC=CC=C4C3)NC(=O)[C@H](CO)NC(=O)[C@H](C5CC6=CC=CC=C6C5)NC(=O)CNC(=O)[C@@H]7C[C@H](CN7C(=O)[C@@H]8CCCN8C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
- InChI
- InChI=1S/C64H95N19O13/c65-42(16-7-21-72-62(66)67)53(87)76-43(17-8-22-73-63(68)69)58(92)81-24-10-20-47(81)59(93)82-32-41(85)30-48(82)55(89)75-31-50(86)79-51(39-25-34-11-1-2-12-35(34)26-39)57(91)78-45(33-84)54(88)80-52(40-27-36-13-3-4-14-37(36)28-40)60(94)83-46-19-6-5-15-38(46)29-49(83)56(90)77-44(61(95)96)18-9-23-74-64(70)71/h1-4,11-14,38-49,51-52,84-85H,5-10,15-33,65H2,(H,75,89)(H,76,87)(H,77,90)(H,78,91)(H,79,86)(H,80,88)(H,95,96)(H4,66,67,72)(H4,68,69,73)(H4,70,71,74)/t38?,41-,42-,43+,44+,45+,46?,47+,48+,49+,51+,52-/m1/s1
- InChIKey
- PVNQRMOWAXFQHU-CINYOIHISA-N
- Compound name
- (2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-3-hydroxypropanoyl]amino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1338.7430 | 334.3 |
| [M+Na]+ | 1360.7249 | 325.1 |
| [M-H]- | 1336.7284 | 338.3 |
| [M+NH4]+ | 1355.7695 | 333.4 |
| [M+K]+ | 1376.6989 | 342.7 |
| [M+H-H2O]+ | 1320.7330 | 307.5 |
| [M+HCOO]- | 1382.7339 | 330.9 |
| [M+CH3COO]- | 1396.7496 | 330.9 |
| [M+Na-2H]- | 1358.7104 | 368.0 |
| [M]+ | 1337.7352 | 354.7 |
| [M]- | 1337.7362 | 354.7 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.