PubChemLite - Colchicosamide (C26H32N2O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H32N2O10/c1-11(30)28-16-7-4-12-8-18(37-26-23(34)22(33)21(32)19(10-29)38-26)24(35-2)25(36-3)20(12)13-5-6-15(27)17(31)9-14(13)16/h5-6,8-9,16,19,21-23,26,29,32-34H,4,7,10H2,1-3H3,(H2,27,31)(H,28,30)/t16-,19+,21+,22-,23+,26+/m0/s1

InChIKey

CENZECKWJXZRDO-CQPGNPNMSA-N

Compound name

N-[(7S)-10-amino-1,2-dimethoxy-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]+	533.21298	226.6
[M+Na]+	555.19492	230.8
[M-H]-	531.19842	233.3
[M+NH4]+	550.23952	230.1
[M+K]+	571.16886	239.6
[M+H-H2O]+	515.20296	221.1
[M+HCOO]-	577.20390	234.9
[M+CH3COO]-	591.21955	249.8
[M+Na-2H]-	553.18037	222.6
[M]+	532.20515	224.7
[M]-	532.20625	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.21298

226.6

[M+Na]+

555.19492

230.8

[M-H]-

531.19842

233.3

[M+NH4]+

550.23952

230.1

[M+K]+

571.16886

239.6

[M+H-H2O]+

515.20296

221.1

[M+HCOO]-

577.20390

234.9

[M+CH3COO]-

591.21955

249.8

[M+Na-2H]-

553.18037

222.6

[M]+

532.20515

224.7

[M]-

532.20625

224.7

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

Colchicosamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe