PubChemLite - Colchicoside (C27H33NO11)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,20+,22+,23-,24+,27+/m0/s1

InChIKey

UXAFRQPVHYZDED-ZZEDUEFDSA-N

Compound name

N-[(7S)-1,2,10-trimethoxy-9-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

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]+	548.21268	226.5
[M+Na]+	570.19462	230.6
[M-H]-	546.19812	233.4
[M+NH4]+	565.23922	229.8
[M+K]+	586.16856	239.7
[M+H-H2O]+	530.20266	221.5
[M+HCOO]-	592.20360	234.4
[M+CH3COO]-	606.21925	249.5
[M+Na-2H]-	568.18007	222.8
[M]+	547.20485	227.1
[M]-	547.20595	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.21268

226.5

[M+Na]+

570.19462

230.6

[M-H]-

546.19812

233.4

[M+NH4]+

565.23922

229.8

[M+K]+

586.16856

239.7

[M+H-H2O]+

530.20266

221.5

[M+HCOO]-

592.20360

234.4

[M+CH3COO]-

606.21925

249.5

[M+Na-2H]-

568.18007

222.8

[M]+

547.20485

227.1

[M]-

547.20595

227.1

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

Colchicoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe