CID 100982593

(1r,4as,9r,10ar)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Structural Information

Molecular Formula
C22H30O4
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3C[C@H]2OC(=O)C)(C)C(=O)O)C
InChI
InChI=1S/C22H30O4/c1-13(2)15-7-8-17-16(11-15)18(26-14(3)23)12-19-21(17,4)9-6-10-22(19,5)20(24)25/h7-8,11,13,18-19H,6,9-10,12H2,1-5H3,(H,24,25)/t18-,19-,21-,22-/m1/s1
InChIKey
MGXLUNGXDOUNFK-UGESXGAOSA-N
Compound name
(1R,4aS,9R,10aR)-9-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.21442 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.22170 185.8
[M+Na]+ 381.20364 190.9
[M-H]- 357.20714 188.5
[M+NH4]+ 376.24824 203.9
[M+K]+ 397.17758 188.0
[M+H-H2O]+ 341.21168 180.0
[M+HCOO]- 403.21262 196.0
[M+CH3COO]- 417.22827 217.2
[M+Na-2H]- 379.18909 185.5
[M]+ 358.21387 184.9
[M]- 358.21497 184.9
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.