CID 516390

Chembl440899

Structural Information

Molecular Formula
C18H22O4
SMILES
C[C@]12CCCC([C@@H]1CCC3=CC(=C(C=C23)O)C=O)(C)C(=O)O
InChI
InChI=1S/C18H22O4/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/h8-10,15,20H,3-7H2,1-2H3,(H,21,22)/t15-,17-,18?/m1/s1
InChIKey
LDRLROQHPVGVQE-KOFGWKMWSA-N
Compound name
(4aS,10aR)-7-formyl-6-hydroxy-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

302.1518 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15908 169.7
[M+Na]+ 325.14102 176.8
[M-H]- 301.14452 171.9
[M+NH4]+ 320.18562 189.5
[M+K]+ 341.11496 172.5
[M+H-H2O]+ 285.14906 164.2
[M+HCOO]- 347.15000 181.8
[M+CH3COO]- 361.16565 201.8
[M+Na-2H]- 323.12647 173.2
[M]+ 302.15125 167.0
[M]- 302.15235 167.0
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.