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

2140
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.