CID 227277

Nsc18746

Structural Information

Molecular Formula
C20H32O2
SMILES
CC(C)C1CCC2C(=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/h12-14,16-17H,5-11H2,1-4H3,(H,21,22)
InChIKey
BTAURFWABMSODR-UHFFFAOYSA-N
Compound name
1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

304.24023 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 176.6
[M+Na]+ 327.22945 179.8
[M-H]- 303.23295 178.5
[M+NH4]+ 322.27405 196.7
[M+K]+ 343.20339 176.0
[M+H-H2O]+ 287.23749 170.7
[M+HCOO]- 349.23843 185.0
[M+CH3COO]- 363.25408 207.0
[M+Na-2H]- 325.21490 176.3
[M]+ 304.23968 169.9
[M]- 304.24078 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

literature stripe

Patent stripe

patents stripe