CID 56936297

1-dodecanoyl-2-(9z-hexadecenoyl)-sn-glycerol

Structural Information

Molecular Formula
C31H58O5
SMILES
CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C31H58O5/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(34)36-29(27-32)28-35-30(33)25-23-21-19-17-12-10-8-6-4-2/h13-14,29,32H,3-12,15-28H2,1-2H3/b14-13-/t29-/m0/s1
InChIKey
XQMKEZANBKLEQT-ISAPRFSOSA-N
Compound name
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

510.42844 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.43572 236.9
[M+Na]+ 533.41766 242.9
[M-H]- 509.42116 225.4
[M+NH4]+ 528.46226 239.3
[M+K]+ 549.39160 241.9
[M+H-H2O]+ 493.42570 237.7
[M+HCOO]- 555.42664 241.5
[M+CH3COO]- 569.44229 245.8
[M+Na-2H]- 531.40311 223.1
[M]+ 510.42789 236.5
[M]- 510.42899 236.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe