CID 131802074

Diacylglycerol(22:5n3/0:0/22:6n3)

Structural Information

Molecular Formula
C47H70O5
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C47H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35,37,45,48H,3-4,9-10,15-16,21-22,27-28,33-34,36,38-44H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-/t45-/m0/s1
InChIKey
SYKLQKSFFMMWQZ-WSCNZZCCSA-N
Compound name
[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

714.52234 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.52962 271.8
[M+Na]+ 737.51156 281.1
[M-H]- 713.51506 262.6
[M+NH4]+ 732.55616 277.2
[M+K]+ 753.48550 282.0
[M+H-H2O]+ 697.51960 271.3
[M+HCOO]- 759.52054 278.8
[M+CH3COO]- 773.53619 278.1
[M+Na-2H]- 735.49701 256.4
[M]+ 714.52179 269.1
[M]- 714.52289 269.1
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.