PubChemLite - Epothilone b (C27H41NO6S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Epothilone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe