CID 126457340

9-pahpa

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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

patents stripe