CID 341279

N-deacetyl-n-formylthiocolchicine

Structural Information

Molecular Formula

C₂₁H₂₃NO₅S

SMILES

COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC=O)OC)OC

InChI

InChI=1S/C21H23NO5S/c1-25-17-9-12-5-7-15(22-11-23)14-10-16(24)18(28-4)8-6-13(14)19(12)21(27-3)20(17)26-2/h6,8-11,15H,5,7H2,1-4H3,(H,22,23)

InChIKey

QWMGUEXZTDFFTR-UHFFFAOYSA-N

Compound name

N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)formamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 1
Patents: 401.1297 Da
Monoisotopic Mass: 1.8
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]+	402.136976	196.8
[M+Na]+	424.118918	203.6
[M-H]-	400.122424	204.7
[M+NH4]+	419.163523	208.5
[M+K]+	440.092858	207.0
[M+H-H2O]+	384.126960	193.4
[M+HCOO]-	446.127901	210.2
[M+CH3COO]-	460.143551	230.0
[M+Na-2H]-	422.104366	196.5
[M]+	401.12915142	199.9
[M]-	401.13024858	199.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.