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]+ 359.221696 185.8
[M+Na]+ 381.203638 190.9
[M-H]- 357.207144 188.5
[M+NH4]+ 376.248243 203.9
[M+K]+ 397.177578 188.0
[M+H-H2O]+ 341.211680 180.0
[M+HCOO]- 403.212621 196.0
[M+CH3COO]- 417.228271 217.2
[M+Na-2H]- 379.189086 185.5
[M]+ 358.21387142 184.9
[M]- 358.21496858 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.