PubChemLite - N-inapinoyl-n-deacetylcolchicine (C31H33NO9)

Structural Information

Molecular Formula

SMILES

COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC

InChI

InChI=1S/C31H33NO9/c1-36-23-11-9-19-20(16-22(23)33)21(10-8-18-15-26(39-4)30(40-5)31(41-6)28(18)19)32-27(34)12-7-17-13-24(37-2)29(35)25(14-17)38-3/h7,9,11-16,21,35H,8,10H2,1-6H3,(H,32,34)/b12-7+/t21-/m0/s1

InChIKey

CYSBENSAJWWJEO-SQEWALACSA-N

Compound name

(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]prop-2-enamide

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]+	564.22278	235.5
[M+Na]+	586.20472	242.0
[M-H]-	562.20822	245.3
[M+NH4]+	581.24932	241.2
[M+K]+	602.17866	248.6
[M+H-H2O]+	546.21276	230.6
[M+HCOO]-	608.21370	250.0
[M+CH3COO]-	622.22935	254.9
[M+Na-2H]-	584.19017	232.5
[M]+	563.21495	240.6
[M]-	563.21605	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.22278

235.5

[M+Na]+

586.20472

242.0

[M-H]-

562.20822

245.3

[M+NH4]+

581.24932

241.2

[M+K]+

602.17866

248.6

[M+H-H2O]+

546.21276

230.6

[M+HCOO]-

608.21370

250.0

[M+CH3COO]-

622.22935

254.9

[M+Na-2H]-

584.19017

232.5

[M]+

563.21495

240.6

[M]-

563.21605

240.6

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

N-inapinoyl-n-deacetylcolchicine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe