CID 71587689

Gemsurfalpha142

Structural Information

Molecular Formula
C32H58O8
SMILES
CCCCCCCCCCCCOC(=O)C(CC(=O)O)C(CC(=O)O)C(=O)OCCCCCCCCCCCC
InChI
InChI=1S/C32H58O8/c1-3-5-7-9-11-13-15-17-19-21-23-39-31(37)27(25-29(33)34)28(26-30(35)36)32(38)40-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3,(H,33,34)(H,35,36)
InChIKey
DBULKOHECOANKB-UHFFFAOYSA-N
Compound name
3,4-bis(dodecoxycarbonyl)hexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

271
Patents

570.41315 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.42043 244.0
[M+Na]+ 593.40237 249.1
[M-H]- 569.40587 238.7
[M+NH4]+ 588.44697 251.3
[M+K]+ 609.37631 249.8
[M+H-H2O]+ 553.41041 245.6
[M+HCOO]- 615.41135 240.0
[M+CH3COO]- 629.42700 254.0
[M+Na-2H]- 591.38782 230.2
[M]+ 570.41260 243.3
[M]- 570.41370 243.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe