CID 73050806
Maraciclatide
Structural Information
- Molecular Formula
- C72H120N20O21S3
- SMILES
- CC(=NO)C(C)(C)NCCC(CCNC(=O)CCCC(=O)NCCCC[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N1)C(=O)NCCOCCOCCOCCNC(=O)COCC(=O)N)CC3=CC=CC=C3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCN=C(N)N)CC(=O)O)CCNC(C)(C)C(=NO)C
- InChI
- InChI=1S/C72H120N20O21S3/c1-45(91-108)71(3,4)82-26-21-47(22-27-83-72(5,6)46(2)92-109)20-25-77-58(95)19-12-18-57(94)76-23-11-10-16-50-65(103)89-54-42-115-116-43-55(90-67(105)52(37-62(99)100)85-59(96)38-81-63(101)49(86-68(54)106)17-13-24-80-70(74)75)69(107)87-51(36-48-14-8-7-9-15-48)66(104)88-53(41-114-44-61(98)84-50)64(102)79-29-31-111-33-35-112-34-32-110-30-28-78-60(97)40-113-39-56(73)93/h7-9,14-15,47,49-55,82-83,108-109H,10-13,16-44H2,1-6H3,(H2,73,93)(H,76,94)(H,77,95)(H,78,97)(H,79,102)(H,81,101)(H,84,98)(H,85,96)(H,86,106)(H,87,107)(H,88,104)(H,89,103)(H,90,105)(H,99,100)(H4,74,75,80)/t47?,49-,50-,51-,52-,53-,54-,55-/m0/s1
- InChIKey
- OTOMOKKNHNZSBB-CQSZQERZSA-N
- Compound name
- 2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[5-[[5-[(3-hydroxyimino-2-methylbutan-2-yl)amino]-3-[2-[(3-hydroxyimino-2-methylbutan-2-yl)amino]ethyl]pentyl]amino]-5-oxopentanoyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1697.8172 | 335.6 |
| [M+Na]+ | 1719.7991 | 331.3 |
| [M-H]- | 1695.8026 | 329.7 |
| [M+NH4]+ | 1714.8437 | 330.3 |
| [M+K]+ | 1735.7731 | 315.6 |
| [M+H-H2O]+ | 1679.8072 | 302.0 |
| [M+HCOO]- | 1741.8081 | 328.8 |
| [M+CH3COO]- | 1755.8238 | 329.2 |
| [M+Na-2H]- | 1717.7846 | 361.5 |
| [M]+ | 1696.8094 | 333.2 |
| [M]- | 1696.8104 | 333.2 |
Literature stripe
Patent stripe
