CID 139596106

Ns00051316

Structural Information

Molecular Formula
C18H26O10
SMILES
C1=CC=C(C(=C1)C(=O)OCC(CO)(CO)CO)C(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C18H26O10/c19-5-17(6-20,7-21)11-27-15(25)13-3-1-2-4-14(13)16(26)28-12-18(8-22,9-23)10-24/h1-4,19-24H,5-12H2
InChIKey
MQRVKGYHPHKTKS-UHFFFAOYSA-N
Compound name
bis[3-hydroxy-2,2-bis(hydroxymethyl)propyl] benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.1526 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.159876 189.0
[M+Na]+ 425.141818 189.8
[M-H]- 401.145324 183.1
[M+NH4]+ 420.186423 194.8
[M+K]+ 441.115758 188.7
[M+H-H2O]+ 385.149860 182.4
[M+HCOO]- 447.150801 198.5
[M+CH3COO]- 461.166451 206.9
[M+Na-2H]- 423.127266 190.1
[M]+ 402.15205142 191.7
[M]- 402.15314858 191.7
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.