CID 98117758

Dg(18:0/12:0/0:0)

Structural Information

Molecular Formula
C33H64O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C33H64O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(35)37-30-31(29-34)38-33(36)28-26-24-22-19-12-10-8-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m0/s1
InChIKey
HNXBFGYKBOUTRR-HKBQPEDESA-N
Compound name
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

540.4754 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.482676 246.3
[M+Na]+ 563.464618 251.3
[M-H]- 539.468124 233.2
[M+NH4]+ 558.509223 248.3
[M+K]+ 579.438558 251.6
[M+H-H2O]+ 523.472660 246.7
[M+HCOO]- 585.473601 249.2
[M+CH3COO]- 599.489251 252.8
[M+Na-2H]- 561.450066 231.1
[M]+ 540.47485142 245.9
[M]- 540.47594858 245.9
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.