CID 44145977

Docosyl hydrogen sebacate

Structural Information

Molecular Formula
C32H62O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)O
InChI
InChI=1S/C32H62O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-30-36-32(35)29-26-23-20-19-22-25-28-31(33)34/h2-30H2,1H3,(H,33,34)
InChIKey
ZQYGIPYHSWOVIB-UHFFFAOYSA-N
Compound name
10-docosoxy-10-oxodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

510.4648 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.472076 240.3
[M+Na]+ 533.454018 245.4
[M-H]- 509.457524 225.2
[M+NH4]+ 528.498623 239.9
[M+K]+ 549.427958 245.0
[M+H-H2O]+ 493.462060 240.1
[M+HCOO]- 555.463001 245.8
[M+CH3COO]- 569.478651 248.2
[M+Na-2H]- 531.439466 225.3
[M]+ 510.46425142 239.9
[M]- 510.46534858 239.9
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

patents stripe