CID 81689852

3-[(2s,4ar,4bs,6as,7r,10as,10bs,12as)-2,4a,6a,7,10b,12a-hexamethyl-8-oxo-1,3,4,4b,5,6,7,9,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC(=O)O)C)C)C)C
InChI
InChI=1S/C27H44O3/c1-18-19(28)7-8-20-25(18,4)12-9-21-26(20,5)15-14-24(3)17-23(2,11-10-22(29)30)13-16-27(21,24)6/h18,20-21H,7-17H2,1-6H3,(H,29,30)/t18-,20+,21-,23+,24-,25+,26-,27+/m0/s1
InChIKey
KENPOJGXNZZKMX-NNQFISCCSA-N
Compound name
3-[(2S,4aR,4bS,6aS,7R,10aS,10bS,12aS)-2,4a,6a,7,10b,12a-hexamethyl-8-oxo-1,3,4,4b,5,6,7,9,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.32904 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 201.7
[M+Na]+ 439.31826 206.1
[M-H]- 415.32176 203.5
[M+NH4]+ 434.36286 223.8
[M+K]+ 455.29220 201.1
[M+H-H2O]+ 399.32630 194.4
[M+HCOO]- 461.32724 203.9
[M+CH3COO]- 475.34289 229.0
[M+Na-2H]- 437.30371 201.6
[M]+ 416.32849 195.7
[M]- 416.32959 195.7
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.