CID 17648

Thiocolchicine

Structural Information

Molecular Formula
C22H25NO5S
SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
InChI
InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
InChIKey
CMEGANPVAXDBPL-INIZCTEOSA-N
Compound name
N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

76
References

5453
Patents

415.14536 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.15264 199.4
[M+Na]+ 438.13458 205.8
[M-H]- 414.13808 207.2
[M+NH4]+ 433.17918 210.7
[M+K]+ 454.10852 209.6
[M+H-H2O]+ 398.14262 196.2
[M+HCOO]- 460.14356 211.8
[M+CH3COO]- 474.15921 232.5
[M+Na-2H]- 436.12003 198.1
[M]+ 415.14481 202.3
[M]- 415.14591 202.3
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