CID 131802380

Dg(i-15:0/21:0/0:0)

Structural Information

Molecular Formula
C39H76O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC(C)C
InChI
InChI=1S/C39H76O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-27-30-33-39(42)44-37(34-40)35-43-38(41)32-29-26-23-21-18-19-22-25-28-31-36(2)3/h36-37,40H,4-35H2,1-3H3/t37-/m0/s1
InChIKey
CFZGMZCJWMDRHY-QNGWXLTQSA-N
Compound name
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.5693 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.57658 270.2
[M+Na]+ 647.55852 270.3
[M+NH4]+ 642.60312 271.7
[M+K]+ 663.53246 270.6
[M-H]- 623.56202 255.6
[M+Na-2H]- 645.54397 268.2
[M]+ 624.56875 266.4
[M]- 624.56985 266.4
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.