CID 3085853

1,2-benzenedicarboxylic acid, 1,2-bis(3-hydroxy-2-(hydroxymethyl)-2-methylpropyl) ester

Structural Information

Molecular Formula
C18H26O8
SMILES
CC(CO)(CO)COC(=O)C1=CC=CC=C1C(=O)OCC(C)(CO)CO
InChI
InChI=1S/C18H26O8/c1-17(7-19,8-20)11-25-15(23)13-5-3-4-6-14(13)16(24)26-12-18(2,9-21)10-22/h3-6,19-22H,7-12H2,1-2H3
InChIKey
VBCOANABQMTRBN-UHFFFAOYSA-N
Compound name
bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.16278 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.17006 185.1
[M+Na]+ 393.15200 187.6
[M-H]- 369.15550 182.3
[M+NH4]+ 388.19660 194.1
[M+K]+ 409.12594 186.3
[M+H-H2O]+ 353.16004 178.9
[M+HCOO]- 415.16098 197.5
[M+CH3COO]- 429.17663 206.3
[M+Na-2H]- 391.13745 186.6
[M]+ 370.16223 188.9
[M]- 370.16333 188.9
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

No patent data available for this compound.