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]+ 303.159076 169.7
[M+Na]+ 325.141018 176.8
[M-H]- 301.144524 171.9
[M+NH4]+ 320.185623 189.5
[M+K]+ 341.114958 172.5
[M+H-H2O]+ 285.149060 164.2
[M+HCOO]- 347.150001 181.8
[M+CH3COO]- 361.165651 201.8
[M+Na-2H]- 323.126466 173.2
[M]+ 302.15125142 167.0
[M]- 302.15234858 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.