CID 33463

Chlorcolchicine

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H24ClNO6/c1-27-17-8-6-13-14(10-16(17)25)15(24-19(26)11-23)7-5-12-9-18(28-2)21(29-3)22(30-4)20(12)13/h6,8-10,15H,5,7,11H2,1-4H3,(H,24,26)/t15-/m0/s1

InChIKey

XBFWCWRZDWNRIE-HNNXBMFYSA-N

Compound name

2-chloro-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

Related CIDs

2D Structure

1
Annotation Hits: 4
References: 4
Patents: 433.1292 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

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]+	434.13648	198.5
[M+Na]+	456.11842	208.4
[M-H]-	432.12192	206.9
[M+NH4]+	451.16302	210.5
[M+K]+	472.09236	212.0
[M+H-H2O]+	416.12646	195.1
[M+HCOO]-	478.12740	212.6
[M+CH3COO]-	492.14305	234.2
[M+Na-2H]-	454.10387	199.3
[M]+	433.12865	203.2
[M]-	433.12975	203.2

Literature stripe

Patent stripe