PubChemLite - Thiocolchicoside (C27H33NO10S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19+,22+,23-,24+,27+/m0/s1

InChIKey

LEQAKWQJCITZNK-AXHKHJLKSA-N

Compound name

N-[(7S)-1,2-dimethoxy-10-methylsulfanyl-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]+	564.18978	232.8
[M+Na]+	586.17172	236.0
[M+NH4]+	581.21632	233.6
[M+K]+	602.14566	233.8
[M-H]-	562.17522	233.2
[M+Na-2H]-	584.15717	229.3
[M]+	563.18195	233.4
[M]-	563.18305	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.18978

232.8

[M+Na]+

586.17172

236.0

[M+NH4]+

581.21632

233.6

[M+K]+

602.14566

233.8

[M-H]-

562.17522

233.2

[M+Na-2H]-

584.15717

229.3

[M]+

563.18195

233.4

[M]-

563.18305

233.4

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

Thiocolchicoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe