CID 164886680
Certepetide
Structural Information
- Molecular Formula
- C37H60N14O14S2
- SMILES
- CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)CCCN=C(N)N)CC(=O)O)CCCCN)CC(=O)O)C(=O)N
- InChI
- InChI=1S/C37H60N14O14S2/c1-18(52)45-24-17-67-66-16-23(30(39)59)50-34(63)22(13-29(57)58)49-36(65)25-8-5-11-51(25)27(54)15-44-32(61)19(6-2-3-9-38)47-33(62)21(12-28(55)56)46-26(53)14-43-31(60)20(48-35(24)64)7-4-10-42-37(40)41/h19-25H,2-17,38H2,1H3,(H2,39,59)(H,43,60)(H,44,61)(H,45,52)(H,46,53)(H,47,62)(H,48,64)(H,49,65)(H,50,63)(H,55,56)(H,57,58)(H4,40,41,42)/t19-,20-,21-,22-,23-,24-,25-/m0/s1
- InChIKey
- YPHPUVJQSYACEN-HUVRVWIJSA-N
- Compound name
- 2-[(6S,9S,15S,18R,23R,26S,29S)-18-acetamido-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 989.39278 | 277.2 |
[M+Na]+ | 1011.3747 | 275.6 |
[M-H]- | 987.37822 | 265.1 |
[M+NH4]+ | 1006.4193 | 272.6 |
[M+K]+ | 1027.3487 | 263.4 |
[M+H-H2O]+ | 971.38276 | 246.2 |
[M+HCOO]- | 1033.3837 | 272.9 |
[M+CH3COO]- | 1047.3994 | 275.3 |
[M+Na-2H]- | 1009.3602 | 285.6 |
[M]+ | 988.38495 | 284.3 |
[M]- | 988.38605 | 284.3 |
Literature stripe
Patent stripe
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