CID 56936316

1-dodecanoyl-2-11z-docosenoyl-sn-glycerol

Structural Information

Molecular Formula
C37H70O5
SMILES
CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C37H70O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-/t35-/m0/s1
InChIKey
KQDJHAGWRRQESY-OZKTZCCCSA-N
Compound name
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.52234 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.52962 257.7
[M+Na]+ 617.51156 262.7
[M-H]- 593.51506 244.0
[M+NH4]+ 612.55616 260.0
[M+K]+ 633.48550 264.2
[M+H-H2O]+ 577.51960 257.8
[M+HCOO]- 639.52054 260.0
[M+CH3COO]- 653.53619 262.6
[M+Na-2H]- 615.49701 241.4
[M]+ 594.52179 257.0
[M]- 594.52289 257.0
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.