CID 131752180

(3beta,23e)-3-hydroxy-27-norcycloart-23-en-25-one

Structural Information

Molecular Formula
C29H46O2
SMILES
CC(C/C=C/C(=O)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
InChI
InChI=1S/C29H46O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h7,9,19,21-24,31H,8,10-18H2,1-6H3/b9-7+
InChIKey
WNTCMDLOMSFFPE-VQHVLOKHSA-N
Compound name
(E)-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.3498 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.35708 206.2
[M+Na]+ 449.33902 210.8
[M-H]- 425.34252 210.2
[M+NH4]+ 444.38362 224.5
[M+K]+ 465.31296 206.7
[M+H-H2O]+ 409.34706 201.5
[M+HCOO]- 471.34800 207.4
[M+CH3COO]- 485.36365 231.8
[M+Na-2H]- 447.32447 203.2
[M]+ 426.34925 204.5
[M]- 426.35035 204.5
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

No patent data available for this compound.