CID 3023193

Bis(nonylphenyl) glutarate

Structural Information

Molecular Formula
C35H52O4
SMILES
CCCCCCCCCC1=CC=CC=C1OC(=O)CCCC(=O)OC2=CC=CC=C2CCCCCCCCC
InChI
InChI=1S/C35H52O4/c1-3-5-7-9-11-13-15-22-30-24-17-19-26-32(30)38-34(36)28-21-29-35(37)39-33-27-20-18-25-31(33)23-16-14-12-10-8-6-4-2/h17-20,24-27H,3-16,21-23,28-29H2,1-2H3
InChIKey
XOLPFCCYOWNLPE-UHFFFAOYSA-N
Compound name
bis(2-nonylphenyl) pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.38654 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.39382 246.0
[M+Na]+ 559.37576 244.7
[M-H]- 535.37926 248.8
[M+NH4]+ 554.42036 250.7
[M+K]+ 575.34970 238.3
[M+H-H2O]+ 519.38380 234.1
[M+HCOO]- 581.38474 262.0
[M+CH3COO]- 595.40039 252.5
[M+Na-2H]- 557.36121 238.8
[M]+ 536.38599 255.7
[M]- 536.38709 255.7
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.