CID 6912900

Coumidine hydrochloride

Structural Information

Molecular Formula
C29H49NO6
SMILES
CC\1C2C(CC/C1=C/C(=O)OCCN(C)C)C3(CCC(C(C3CC2O)(C)C)OC(=O)CC(C)(C)O)C
InChI
InChI=1S/C29H49NO6/c1-18-19(15-24(32)35-14-13-30(7)8)9-10-20-26(18)21(31)16-22-28(4,5)23(11-12-29(20,22)6)36-25(33)17-27(2,3)34/h15,18,20-23,26,31,34H,9-14,16-17H2,1-8H3/b19-15-
InChIKey
BMDRRFQAFDHCDT-CYVLTUHYSA-N
Compound name
[(7Z)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-9-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-2-yl] 3-hydroxy-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.356 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.36328 221.7
[M+Na]+ 530.34522 221.9
[M-H]- 506.34872 221.9
[M+NH4]+ 525.38982 233.4
[M+K]+ 546.31916 220.6
[M+H-H2O]+ 490.35326 217.0
[M+HCOO]- 552.35420 224.8
[M+CH3COO]- 566.36985 249.8
[M+Na-2H]- 528.33067 217.6
[M]+ 507.35545 220.9
[M]- 507.35655 220.9
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.