PubChemLite - N-caffeoyl-n-deacetylcolchicine (C29H29NO8)

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)O)O

InChI

InChI=1S/C29H29NO8/c1-35-24-11-8-18-19(15-23(24)33)20(30-26(34)12-6-16-5-10-21(31)22(32)13-16)9-7-17-14-25(36-2)28(37-3)29(38-4)27(17)18/h5-6,8,10-15,20,31-32H,7,9H2,1-4H3,(H,30,34)/b12-6+/t20-/m0/s1

InChIKey

MTVBVFSGDINIEK-YLZBSDIZSA-N

Compound name

(E)-3-(3,4-dihydroxyphenyl)-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]+	520.19661	226.0
[M+Na]+	542.17855	232.6
[M-H]-	518.18205	234.9
[M+NH4]+	537.22315	232.6
[M+K]+	558.15249	237.8
[M+H-H2O]+	502.18659	221.7
[M+HCOO]-	564.18753	239.9
[M+CH3COO]-	578.20318	246.2
[M+Na-2H]-	540.16400	223.8
[M]+	519.18878	227.9
[M]-	519.18988	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.19661

226.0

[M+Na]+

542.17855

232.6

[M-H]-

518.18205

234.9

[M+NH4]+

537.22315

232.6

[M+K]+

558.15249

237.8

[M+H-H2O]+

502.18659

221.7

[M+HCOO]-

564.18753

239.9

[M+CH3COO]-

578.20318

246.2

[M+Na-2H]-

540.16400

223.8

[M]+

519.18878

227.9

[M]-

519.18988

227.9

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

N-caffeoyl-n-deacetylcolchicine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe