CID 288363

1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid

Structural Information

Molecular Formula
C20H32O2
SMILES
CC(C)C1CCC2=C(C1)CCC3C2(CCCC3(C)C(=O)O)C
InChI
InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h13-14,17H,5-12H2,1-4H3,(H,21,22)
InChIKey
OEILFLGOGZTONZ-UHFFFAOYSA-N
Compound name
1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

304.24023 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.247506 176.6
[M+Na]+ 327.229448 179.8
[M-H]- 303.232954 178.5
[M+NH4]+ 322.274053 196.7
[M+K]+ 343.203388 176.0
[M+H-H2O]+ 287.237490 170.7
[M+HCOO]- 349.238431 185.0
[M+CH3COO]- 363.254081 207.0
[M+Na-2H]- 325.214896 176.3
[M]+ 304.23968142 169.9
[M]- 304.24077858 169.9
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

patents stripe