PubChemLite - Epothilone d (C27H41NO5S)

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)/C

InChI

InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1

InChIKey

XOZIUKBZLSUILX-GIQCAXHBSA-N

Compound name

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-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]+	492.27782	214.2
[M+Na]+	514.25976	219.3
[M-H]-	490.26326	216.9
[M+NH4]+	509.30436	220.1
[M+K]+	530.23370	216.0
[M+H-H2O]+	474.26780	213.3
[M+HCOO]-	536.26874	218.3
[M+CH3COO]-	550.28439	230.3
[M+Na-2H]-	512.24521	203.4
[M]+	491.26999	211.4
[M]-	491.27109	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.27782

214.2

[M+Na]+

514.25976

219.3

[M-H]-

490.26326

216.9

[M+NH4]+

509.30436

220.1

[M+K]+

530.23370

216.0

[M+H-H2O]+

474.26780

213.3

[M+HCOO]-

536.26874

218.3

[M+CH3COO]-

550.28439

230.3

[M+Na-2H]-

512.24521

203.4

[M]+

491.26999

211.4

[M]-

491.27109

211.4

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

Epothilone d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe