CID 448013

Epothilone b

Structural Information

Molecular Formula
C27H41NO6S
SMILES
C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C
InChI
InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
InChIKey
QXRSDHAAWVKZLJ-PVYNADRNSA-N
Compound name
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

317
References

23739
Patents

507.26547 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.27275 205.5
[M+Na]+ 530.25469 212.2
[M-H]- 506.25819 209.8
[M+NH4]+ 525.29929 208.0
[M+K]+ 546.22863 212.0
[M+H-H2O]+ 490.26273 207.8
[M+HCOO]- 552.26367 206.8
[M+CH3COO]- 566.27932 234.1
[M+Na-2H]- 528.24014 199.7
[M]+ 507.26492 208.6
[M]- 507.26602 208.6
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.