CID 56936339

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

Structural Information

Molecular Formula
C38H72O5
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C38H72O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-14-12-10-8-6-4-2/h18-19,36,39H,3-17,20-35H2,1-2H3/b19-18-/t36-/m0/s1
InChIKey
OXSAXTGQOUEFSP-QAHLDSHBSA-N
Compound name
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.53796 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.54524 261.1
[M+Na]+ 631.52718 265.9
[M-H]- 607.53068 247.0
[M+NH4]+ 626.57178 263.3
[M+K]+ 647.50112 267.8
[M+H-H2O]+ 591.53522 261.1
[M+HCOO]- 653.53616 263.0
[M+CH3COO]- 667.55181 265.4
[M+Na-2H]- 629.51263 244.3
[M]+ 608.53741 260.4
[M]- 608.53851 260.4
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.