CID 20054879

Coumingine hydrochloride

Structural Information

Molecular Formula
C29H47NO6
SMILES
C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)OC(=O)CC(C)(C)O)C
InChI
InChI=1S/C29H47NO6/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/h15,18,20,22-23,26,34H,9-14,16-17H2,1-8H3/b19-15+/t18-,20-,22-,23-,26-,29+/m0/s1
InChIKey
LSUIBLFFCBWTAR-ZSTRPFQBSA-N
Compound name
[(2S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

505.34033 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.34761 219.7
[M+Na]+ 528.32955 223.6
[M+NH4]+ 523.37415 225.8
[M+K]+ 544.30349 216.7
[M-H]- 504.33305 218.2
[M+Na-2H]- 526.31500 218.5
[M]+ 505.33978 219.6
[M]- 505.34088 219.6
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

patents stripe