CID 12134544
Tubulysin a
Structural Information
- Molecular Formula
- C43H65N5O10S
- SMILES
- CC[C@H](C)[C@@H](C(=O)N(COC(=O)CC(C)C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C
- InChI
- InChI=1S/C43H65N5O10S/c1-10-27(6)38(46-40(53)34-13-11-12-18-47(34)9)42(54)48(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)49)41-45-33(23-59-41)39(52)44-31(20-28(7)43(55)56)21-30-14-16-32(50)17-15-30/h14-17,23,25-28,31,34-36,38,50H,10-13,18-22,24H2,1-9H3,(H,44,52)(H,46,53)(H,55,56)/t27-,28-,31+,34+,35+,36+,38-/m0/s1
- InChIKey
- IBEDDHUHZBDXGB-OEJISELMSA-N
- Compound name
- (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 844.45248 | 275.1 |
[M+Na]+ | 866.43442 | 278.0 |
[M-H]- | 842.43792 | 281.0 |
[M+NH4]+ | 861.47902 | 279.1 |
[M+K]+ | 882.40836 | 266.9 |
[M+H-H2O]+ | 826.44246 | 253.2 |
[M+HCOO]- | 888.44340 | 279.6 |
[M+CH3COO]- | 902.45905 | 310.7 |
[M+Na-2H]- | 864.41987 | 302.8 |
[M]+ | 843.44465 | 319.2 |
[M]- | 843.44575 | 319.2 |