CID 55708

2-demethylthiocolchicine

Structural Information

Molecular Formula
C21H23NO5S
SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)O)OC
InChI
InChI=1S/C21H23NO5S/c1-11(23)22-15-7-5-12-9-17(26-2)20(25)21(27-3)19(12)13-6-8-18(28-4)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKey
OMQLBXIHBJAOIO-HNNXBMFYSA-N
Compound name
N-[(7S)-2-hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

6
Patents

401.1297 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.136976 195.8
[M+Na]+ 424.118918 202.1
[M-H]- 400.122424 202.7
[M+NH4]+ 419.163523 207.0
[M+K]+ 440.092858 205.8
[M+H-H2O]+ 384.126960 192.9
[M+HCOO]- 446.127901 207.3
[M+CH3COO]- 460.143551 228.5
[M+Na-2H]- 422.104366 194.6
[M]+ 401.12915142 197.1
[M]- 401.13024858 197.1
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