CID 516394

(4as,10ar)-6-hydroxy-7-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Structural Information

Molecular Formula
C18H24O4
SMILES
C[C@]12CCCC([C@@H]1CCC3=CC(=C(C=C23)O)CO)(C)C(=O)O
InChI
InChI=1S/C18H24O4/c1-17-6-3-7-18(2,16(21)22)15(17)5-4-11-8-12(10-19)14(20)9-13(11)17/h8-9,15,19-20H,3-7,10H2,1-2H3,(H,21,22)/t15-,17-,18?/m1/s1
InChIKey
GNUGHFZPWKBIBQ-KOFGWKMWSA-N
Compound name
(4aS,10aR)-6-hydroxy-7-(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.16745 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.17473 171.9
[M+Na]+ 327.15667 178.3
[M-H]- 303.16017 172.6
[M+NH4]+ 322.20127 191.0
[M+K]+ 343.13061 173.8
[M+H-H2O]+ 287.16471 166.7
[M+HCOO]- 349.16565 182.3
[M+CH3COO]- 363.18130 200.3
[M+Na-2H]- 325.14212 174.9
[M]+ 304.16690 168.1
[M]- 304.16800 168.1
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

No patent data available for this compound.