CID 5069579

6,7,8,8a,9,10-hexahydro-2-methoxyphenanthrene-7,8-dicarboxylic acid

Structural Information

Molecular Formula
C17H18O5
SMILES
COC1=CC2=C(C=C1)C3=CCC(C(C3CC2)C(=O)O)C(=O)O
InChI
InChI=1S/C17H18O5/c1-22-10-3-5-11-9(8-10)2-4-13-12(11)6-7-14(16(18)19)15(13)17(20)21/h3,5-6,8,13-15H,2,4,7H2,1H3,(H,18,19)(H,20,21)
InChIKey
KKHOCXPWZHHXOR-UHFFFAOYSA-N
Compound name
7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

302.11542 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12270 165.5
[M+Na]+ 325.10464 171.2
[M-H]- 301.10814 167.6
[M+NH4]+ 320.14924 181.0
[M+K]+ 341.07858 168.0
[M+H-H2O]+ 285.11268 159.2
[M+HCOO]- 347.11362 178.7
[M+CH3COO]- 361.12927 202.5
[M+Na-2H]- 323.09009 167.3
[M]+ 302.11487 163.9
[M]- 302.11597 163.9
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