PubChemLite - Epothilone c (C26H39NO5S)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCC/C=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C

InChI

InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1

InChIKey

BEFZAMRWPCMWFJ-QJKGZULSSA-N

Compound name

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-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]+	478.26216	211.1
[M+Na]+	500.24410	215.9
[M-H]-	476.24760	213.7
[M+NH4]+	495.28870	217.2
[M+K]+	516.21804	212.7
[M+H-H2O]+	460.25214	210.0
[M+HCOO]-	522.25308	215.6
[M+CH3COO]-	536.26873	226.0
[M+Na-2H]-	498.22955	201.2
[M]+	477.25433	207.6
[M]-	477.25543	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.26216

211.1

[M+Na]+

500.24410

215.9

[M-H]-

476.24760

213.7

[M+NH4]+

495.28870

217.2

[M+K]+

516.21804

212.7

[M+H-H2O]+

460.25214

210.0

[M+HCOO]-

522.25308

215.6

[M+CH3COO]-

536.26873

226.0

[M+Na-2H]-

498.22955

201.2

[M]+

477.25433

207.6

[M]-

477.25543

207.6

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

Epothilone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe