CID 120868

Brn 1662704

Structural Information

Molecular Formula
C17H22O6
SMILES
COC1=C(C(=C2C(C(=O)CCCC2=C1)CCC(=O)O)OC)OC
InChI
InChI=1S/C17H22O6/c1-21-13-9-10-5-4-6-12(18)11(7-8-14(19)20)15(10)17(23-3)16(13)22-2/h9,11H,4-8H2,1-3H3,(H,19,20)
InChIKey
SUMAXQBVIKKRMD-UHFFFAOYSA-N
Compound name
3-(2,3,4-trimethoxy-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.14163 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.14891 166.7
[M+Na]+ 345.13085 172.1
[M-H]- 321.13435 171.1
[M+NH4]+ 340.17545 180.9
[M+K]+ 361.10479 175.7
[M+H-H2O]+ 305.13889 161.8
[M+HCOO]- 367.13983 184.2
[M+CH3COO]- 381.15548 209.0
[M+Na-2H]- 343.11630 167.5
[M]+ 322.14108 168.9
[M]- 322.14218 168.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe