CID 131802727

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

Structural Information

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

2D Structure

compound 2d structure
2
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]+ 625.576576 265.4
[M+Na]+ 647.558518 270.5
[M-H]- 623.562024 253.2
[M+NH4]+ 642.603123 270.5
[M+K]+ 663.532458 274.3
[M+H-H2O]+ 607.566560 266.4
[M+HCOO]- 669.567501 261.3
[M+CH3COO]- 683.583151 270.7
[M+Na-2H]- 645.543966 249.1
[M]+ 624.56875142 265.2
[M]- 624.56984858 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.