CID 45379965
Molassamide
Structural Information
- Molecular Formula
- C48H66N8O13
- SMILES
- CCCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)/C(=C/C)/NC1=O)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
- InChI
- InChI=1S/C48H66N8O13/c1-9-14-36(59)49-26(5)41(61)53-39(27(6)57)44(64)54-40-28(7)69-48(68)38(25(3)4)52-43(63)34(23-30-17-19-31(58)20-18-30)55(8)47(67)35(24-29-15-12-11-13-16-29)56-37(60)22-21-33(46(56)66)51-42(62)32(10-2)50-45(40)65/h10-13,15-20,25-28,33-35,37-40,57-58,60H,9,14,21-24H2,1-8H3,(H,49,59)(H,50,65)(H,51,62)(H,52,63)(H,53,61)(H,54,64)/b32-10-/t26-,27+,28+,33-,34-,35-,37+,38-,39-,40-/m0/s1
- InChIKey
- KXSGCAPYMUMVSH-VFYPFKDGSA-N
- Compound name
- (2S,3R)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-hydroxybutanamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 963.48218 | 309.3 |
[M+Na]+ | 985.46412 | 309.4 |
[M-H]- | 961.46762 | 302.8 |
[M+NH4]+ | 980.50872 | 306.9 |
[M+K]+ | 1001.4381 | 289.3 |
[M+H-H2O]+ | 945.47216 | 280.5 |
[M+HCOO]- | 1007.4731 | 307.0 |
[M+CH3COO]- | 1021.4888 | 309.1 |
[M+Na-2H]- | 983.44957 | 325.0 |
[M]+ | 962.47435 | 326.3 |
[M]- | 962.47545 | 326.3 |