CID 53478576

1-nervonoyl-2-vaccenoyl-sn-glycerol

Structural Information

Molecular Formula
C45H84O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C45H84O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h14,16-17,19,43,46H,3-13,15,18,20-42H2,1-2H3/b16-14-,19-17-/t43-/m0/s1
InChIKey
WGYBRGVAVSBJDH-GHJNHKDUSA-N
Compound name
[(2S)-3-hydroxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

704.6319 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.63918 282.0
[M+Na]+ 727.62112 286.1
[M-H]- 703.62462 266.0
[M+NH4]+ 722.66572 284.3
[M+K]+ 743.59506 290.5
[M+H-H2O]+ 687.62916 281.2
[M+HCOO]- 749.63010 282.0
[M+CH3COO]- 763.64575 283.1
[M+Na-2H]- 725.60657 262.8
[M]+ 704.63135 281.0
[M]- 704.63245 281.0
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

No patent data available for this compound.