CID 57162

N-(butoxycarbonyl)deacetylthiocolchicine

Structural Information

Molecular Formula
C25H31NO6S
SMILES
CCCCOC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
InChI
InChI=1S/C25H31NO6S/c1-6-7-12-32-25(28)26-18-10-8-15-13-20(29-2)23(30-3)24(31-4)22(15)16-9-11-21(33-5)19(27)14-17(16)18/h9,11,13-14,18H,6-8,10,12H2,1-5H3,(H,26,28)
InChIKey
BJAJYTAHDSJTTM-UHFFFAOYSA-N
Compound name
butyl N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

473.1872 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.19448 210.9
[M+Na]+ 496.17642 216.2
[M+NH4]+ 491.22102 214.2
[M+K]+ 512.15036 211.6
[M-H]- 472.17992 211.6
[M+Na-2H]- 494.16187 210.9
[M]+ 473.18665 212.2
[M]- 473.18775 212.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.