CID 126457358

12-pohpa

Structural Information

Molecular Formula
C32H60O4
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC(CCCC)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C32H60O4/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/h10-11,30H,3-9,12-29H2,1-2H3,(H,33,34)/b11-10-
InChIKey
XYUDXTNFYVPYQU-KHPPLWFESA-N
Compound name
12-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.44916 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.45644 237.3
[M+Na]+ 531.43838 243.6
[M-H]- 507.44188 224.7
[M+NH4]+ 526.48298 238.9
[M+K]+ 547.41232 243.2
[M+H-H2O]+ 491.44642 237.8
[M+HCOO]- 553.44736 241.4
[M+CH3COO]- 567.46301 247.5
[M+Na-2H]- 529.42383 223.5
[M]+ 508.44861 236.8
[M]- 508.44971 236.8
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.