CID 56936320

1-dodecanoyl-2-(7z,10z,13z,16z,19z-docosapentaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C37H62O5
SMILES
CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C37H62O5/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/h5,7,11,13,15-16,18-19,21-22,35,38H,3-4,6,8-10,12,14,17,20,23-34H2,1-2H3/b7-5-,13-11-,16-15-,19-18-,22-21-/t35-/m0/s1
InChIKey
JVQNFGHRGHGHFJ-HFHUFTLQSA-N
Compound name
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.4597 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.46698 249.3
[M+Na]+ 609.44892 256.7
[M-H]- 585.45242 238.9
[M+NH4]+ 604.49352 252.9
[M+K]+ 625.42286 256.3
[M+H-H2O]+ 569.45696 249.6
[M+HCOO]- 631.45790 255.0
[M+CH3COO]- 645.47355 257.6
[M+Na-2H]- 607.43437 235.0
[M]+ 586.45915 247.8
[M]- 586.46025 247.8
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.