CID 93017

1-phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethyl-, (1s-(1alpha,4aalpha,10abeta))-

Structural Information

Molecular Formula
C17H22O3
SMILES
C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O
InChI
InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1
InChIKey
VJILEYKNALCDDV-OIISXLGYSA-N
Compound name
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

1317
Patents

274.1569 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.16418 164.6
[M+Na]+ 297.14612 171.1
[M-H]- 273.14962 166.7
[M+NH4]+ 292.19072 185.5
[M+K]+ 313.12006 166.9
[M+H-H2O]+ 257.15416 159.0
[M+HCOO]- 319.15510 176.8
[M+CH3COO]- 333.17075 196.1
[M+Na-2H]- 295.13157 168.9
[M]+ 274.15635 160.3
[M]- 274.15745 160.3
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