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 213.2
[M+Na]+ 496.17642 218.1
[M-H]- 472.17992 220.4
[M+NH4]+ 491.22102 222.5
[M+K]+ 512.15036 222.4
[M+H-H2O]+ 456.18446 209.2
[M+HCOO]- 518.18540 224.9
[M+CH3COO]- 532.20105 240.4
[M+Na-2H]- 494.16187 210.9
[M]+ 473.18665 217.8
[M]- 473.18775 217.8
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.