CID 113203

2-butenedioic acid (2e)-, monohexyl ester, diester with butanediol

Structural Information

Molecular Formula
C24H38O8
SMILES
CCCCCCOC(=O)C=CC(=O)OCCCCOC(=O)C=CC(=O)OCCCCCC
InChI
InChI=1S/C24H38O8/c1-3-5-7-9-17-29-21(25)13-15-23(27)31-19-11-12-20-32-24(28)16-14-22(26)30-18-10-8-6-4-2/h13-16H,3-12,17-20H2,1-2H3
InChIKey
RZGVXOAFMQQLRO-UHFFFAOYSA-N
Compound name
4-O-[4-(4-hexoxy-4-oxobut-2-enoyl)oxybutyl] 1-O-hexyl but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.25668 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.26396 216.0
[M+Na]+ 477.24590 224.9
[M-H]- 453.24940 213.5
[M+NH4]+ 472.29050 225.8
[M+K]+ 493.21984 219.9
[M+H-H2O]+ 437.25394 220.0
[M+HCOO]- 499.25488 225.3
[M+CH3COO]- 513.27053 230.6
[M+Na-2H]- 475.23135 207.0
[M]+ 454.25613 217.2
[M]- 454.25723 217.2
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.