CID 131802435

Dg(i-16:0/i-20:0/0:0)

Structural Information

Molecular Formula
C39H76O5
SMILES
CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)C
InChI
InChI=1S/C39H76O5/c1-35(2)29-25-21-17-13-9-7-5-6-8-10-16-20-24-28-32-39(42)44-37(33-40)34-43-38(41)31-27-23-19-15-12-11-14-18-22-26-30-36(3)4/h35-37,40H,5-34H2,1-4H3/t37-/m0/s1
InChIKey
IIICFLBMFGQVFX-QNGWXLTQSA-N
Compound name
[(2S)-1-hydroxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 18-methylnonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.5693 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.57658 265.4
[M+Na]+ 647.55852 270.5
[M-H]- 623.56202 253.2
[M+NH4]+ 642.60312 270.5
[M+K]+ 663.53246 274.3
[M+H-H2O]+ 607.56656 266.4
[M+HCOO]- 669.56750 261.3
[M+CH3COO]- 683.58315 270.7
[M+Na-2H]- 645.54397 249.1
[M]+ 624.56875 265.2
[M]- 624.56985 265.2
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.