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
2
Annotation Hits

5
References

1
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

patents stripe