CID 131802748

Dg(a-21:0/i-18:0/0:0)

Structural Information

Molecular Formula
C42H82O5
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C42H82O5/c1-5-39(4)33-29-25-21-17-13-8-6-7-9-14-18-22-26-30-34-41(44)46-37-40(36-43)47-42(45)35-31-27-23-19-15-11-10-12-16-20-24-28-32-38(2)3/h38-40,43H,5-37H2,1-4H3/t39?,40-/m0/s1
InChIKey
GSKWLKYZYHZXME-YFCYKHDGSA-N
Compound name
[(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

666.6162 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.62348 280.7
[M+Na]+ 689.60542 280.5
[M+NH4]+ 684.65002 282.9
[M+K]+ 705.57936 281.5
[M-H]- 665.60892 266.4
[M+Na-2H]- 687.59087 278.1
[M]+ 666.61565 277.2
[M]- 666.61675 277.2
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.