CID 3023121

Ns00122120

Structural Information

Molecular Formula
C30H56O5
SMILES
CCCCCCCCC=CCCCCCCCCOC(=O)C(CC(=O)OCCCCCCCC)O
InChI
InChI=1S/C30H56O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-35-30(33)28(31)27-29(32)34-25-23-21-10-8-6-4-2/h14-15,28,31H,3-13,16-27H2,1-2H3
InChIKey
HXVMYDGNBKRFBE-UHFFFAOYSA-N
Compound name
1-O-octadec-9-enyl 4-O-octyl 2-hydroxybutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.41278 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.420056 233.3
[M+Na]+ 519.401998 239.5
[M-H]- 495.405504 222.3
[M+NH4]+ 514.446603 235.8
[M+K]+ 535.375938 238.1
[M+H-H2O]+ 479.410040 234.2
[M+HCOO]- 541.410981 238.3
[M+CH3COO]- 555.426631 243.0
[M+Na-2H]- 517.387446 220.0
[M]+ 496.41223142 233.0
[M]- 496.41332858 233.0
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.