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

compound 2d structure
1
Annotation Hits

20
References

3397
Patents

843.4452 Da
Monoisotopic Mass

4.7
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe