CID 131802544

Dg(18:0/a-13:0/0:0)

Structural Information

Molecular Formula
C34H66O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)CC
InChI
InChI=1S/C34H66O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-33(36)38-30-32(29-35)39-34(37)28-25-22-19-18-20-23-26-31(3)5-2/h31-32,35H,4-30H2,1-3H3/t31?,32-/m0/s1
InChIKey
GSTCPYRHKUMGPY-JYUUXGOASA-N
Compound name
[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.491 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.49828 249.1
[M+Na]+ 577.48022 254.5
[M-H]- 553.48372 237.2
[M+NH4]+ 572.52482 252.7
[M+K]+ 593.45416 255.8
[M+H-H2O]+ 537.48826 250.1
[M+HCOO]- 599.48920 249.3
[M+CH3COO]- 613.50485 256.3
[M+Na-2H]- 575.46567 234.2
[M]+ 554.49045 248.9
[M]- 554.49155 248.9
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.