PubChemLite - Sagopilone (C30H41NO6S)

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)CC=C)(C)C)O)C3=CC4=C(C=C3)SC(=N4)C)C

InChI

InChI=1S/C30H41NO6S/c1-7-9-20-27(34)17(2)10-8-13-30(6)25(37-30)15-22(19-11-12-23-21(14-19)31-18(3)38-23)36-26(33)16-24(32)29(4,5)28(20)35/h7,11-12,14,17,20,22,24-25,27,32,34H,1,8-10,13,15-16H2,2-6H3/t17-,20+,22-,24-,25-,27-,30+/m0/s1

InChIKey

BFZKMNSQCNVFGM-UCEYFQQTSA-N

Compound name

(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-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]+	544.27272	220.3
[M+Na]+	566.25466	232.3
[M+NH4]+	561.29926	227.7
[M+K]+	582.22860	224.7
[M-H]-	542.25816	232.6
[M+Na-2H]-	564.24011	225.6
[M]+	543.26489	227.1
[M]-	543.26599	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.27272

220.3

[M+Na]+

566.25466

232.3

[M+NH4]+

561.29926

227.7

[M+K]+

582.22860

224.7

[M-H]-

542.25816

232.6

[M+Na-2H]-

564.24011

225.6

[M]+

543.26489

227.1

[M]-

543.26599

227.1

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

Sagopilone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe