CID 126457342

12-pahpa

Structural Information

Molecular Formula
C32H62O4
SMILES
CCCCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C32H62O4/c1-3-5-7-8-9-10-11-12-13-14-19-22-25-29-32(35)36-30(26-6-4-2)27-23-20-17-15-16-18-21-24-28-31(33)34/h30H,3-29H2,1-2H3,(H,33,34)
InChIKey
HXDZEKSDFMQDDU-UHFFFAOYSA-N
Compound name
12-hexadecanoyloxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.4648 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.47208 239.7
[M+Na]+ 533.45402 245.3
[M-H]- 509.45752 226.2
[M+NH4]+ 528.49862 240.9
[M+K]+ 549.42796 245.4
[M+H-H2O]+ 493.46206 240.1
[M+HCOO]- 555.46300 242.8
[M+CH3COO]- 569.47865 248.9
[M+Na-2H]- 531.43947 225.3
[M]+ 510.46425 239.4
[M]- 510.46535 239.4
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

No patent data available for this compound.