CID 131802141

Dg(i-12:0/i-12:0/0:0)

Structural Information

Molecular Formula
C27H52O5
SMILES
CC(C)CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C27H52O5/c1-23(2)17-13-9-5-7-11-15-19-26(29)31-22-25(21-28)32-27(30)20-16-12-8-6-10-14-18-24(3)4/h23-25,28H,5-22H2,1-4H3/t25-/m0/s1
InChIKey
PJXCCYSKYRENKF-VWLOTQADSA-N
Compound name
[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] 10-methylundecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.38147 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.38875 223.7
[M+Na]+ 479.37069 230.8
[M-H]- 455.37419 216.0
[M+NH4]+ 474.41529 229.1
[M+K]+ 495.34463 229.8
[M+H-H2O]+ 439.37873 226.1
[M+HCOO]- 501.37967 224.4
[M+CH3COO]- 515.39532 237.4
[M+Na-2H]- 477.35614 212.6
[M]+ 456.38092 224.0
[M]- 456.38202 224.0
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.