CID 101527475

8-hdahsa

Structural Information

Molecular Formula
C35H68O4
SMILES
CCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCC(=O)O
InChI
InChI=1S/C35H68O4/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-28-32-35(38)39-33(30-26-23-24-27-31-34(36)37)29-25-21-19-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H,36,37)
InChIKey
KZIUMUBUCNCBMY-UHFFFAOYSA-N
Compound name
8-heptadecanoyloxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.5118 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.51908 250.1
[M+Na]+ 575.50102 255.2
[M-H]- 551.50452 235.5
[M+NH4]+ 570.54562 251.3
[M+K]+ 591.47496 256.6
[M+H-H2O]+ 535.50906 250.2
[M+HCOO]- 597.51000 252.1
[M+CH3COO]- 611.52565 257.3
[M+Na-2H]- 573.48647 234.5
[M]+ 552.51125 249.6
[M]- 552.51235 249.6
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.