CID 9543678

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

Structural Information

Molecular Formula
C35H66O5
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33,36H,3-13,15,17-32H2,1-2H3/b16-14-/t33-/m0/s1
InChIKey
ADLOEVQMJKYKSR-YAIMUBSCSA-N
Compound name
[(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

12
Patents

566.491 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.498276 250.9
[M+Na]+ 589.480218 256.2
[M-H]- 565.483724 237.9
[M+NH4]+ 584.524823 253.1
[M+K]+ 605.454158 256.8
[M+H-H2O]+ 549.488260 251.2
[M+HCOO]- 611.489201 253.9
[M+CH3COO]- 625.504851 257.1
[M+Na-2H]- 587.465666 235.4
[M]+ 566.49045142 250.2
[M]- 566.49154858 250.2
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

patents stripe