CID 99910

17-chloro-10-demethoxy-10-methylthiocolchicine

Structural Information

Molecular Formula
C22H24ClNO5S
SMILES
COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC(=O)CCl)OC)OC
InChI
InChI=1S/C22H24ClNO5S/c1-27-17-9-12-5-7-15(24-19(26)11-23)14-10-16(25)18(30-4)8-6-13(14)20(12)22(29-3)21(17)28-2/h6,8-10,15H,5,7,11H2,1-4H3,(H,24,26)
InChIKey
WRQYTVSIGKEZEJ-UHFFFAOYSA-N
Compound name
2-chloro-N-(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
1
Annotation Hits

0
References

0
Patents

449.10638 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.11366 203.6
[M+Na]+ 472.09560 211.9
[M-H]- 448.09910 211.3
[M+NH4]+ 467.14020 214.9
[M+K]+ 488.06954 214.8
[M+H-H2O]+ 432.10364 200.2
[M+HCOO]- 494.10458 213.0
[M+CH3COO]- 508.12023 235.1
[M+Na-2H]- 470.08105 202.4
[M]+ 449.10583 208.3
[M]- 449.10693 208.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.