PubChemLite - Ixabepilone (C27H42N2O5S)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](NC(=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/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

InChIKey

FABUFPQFXZVHFB-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]-17-oxa-4-azabicyclo[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]+	507.28871	212.7
[M+Na]+	529.27065	221.3
[M+NH4]+	524.31525	218.8
[M+K]+	545.24459	215.6
[M-H]-	505.27415	221.5
[M+Na-2H]-	527.25610	216.7
[M]+	506.28088	217.7
[M]-	506.28198	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.28871

212.7

[M+Na]+

529.27065

221.3

[M+NH4]+

524.31525

218.8

[M+K]+

545.24459

215.6

[M-H]-

505.27415

221.5

[M+Na-2H]-

527.25610

216.7

[M]+

506.28088

217.7

[M]-

506.28198

217.7

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

Ixabepilone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe