CID 50254

Brn 2796439

Structural Information

Molecular Formula
C27H20O8
SMILES
CC(=O)OC1=C(C2=CC=CC=C2C=C1C(=O)O)CC3=C(C(=CC4=CC=CC=C43)C(=O)O)OC(=O)C
InChI
InChI=1S/C27H20O8/c1-14(28)34-24-20(18-9-5-3-7-16(18)11-22(24)26(30)31)13-21-19-10-6-4-8-17(19)12-23(27(32)33)25(21)35-15(2)29/h3-12H,13H2,1-2H3,(H,30,31)(H,32,33)
InChIKey
ROPGHLLGBQVDFM-UHFFFAOYSA-N
Compound name
3-acetyloxy-4-[(2-acetyloxy-3-carboxynaphthalen-1-yl)methyl]naphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.1158 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.12308 208.0
[M+Na]+ 495.10502 214.5
[M-H]- 471.10852 214.1
[M+NH4]+ 490.14962 215.6
[M+K]+ 511.07896 212.2
[M+H-H2O]+ 455.11306 198.3
[M+HCOO]- 517.11400 223.0
[M+CH3COO]- 531.12965 235.8
[M+Na-2H]- 493.09047 207.5
[M]+ 472.11525 214.6
[M]- 472.11635 214.6
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