CID 52922073

N-docosahexaenoyl glutamine

Structural Information

Molecular Formula
C27H40N2O4
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C27H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-24(27(32)33)22-23-25(28)30/h3-4,6-7,9-10,12-13,15-16,18-19,24H,2,5,8,11,14,17,20-23H2,1H3,(H2,28,30)(H,29,31)(H,32,33)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t24-/m0/s1
InChIKey
WBPJNGNLQDHVDT-PJEZTNATSA-N
Compound name
(2S)-5-amino-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.2988 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.30608 217.6
[M+Na]+ 479.28802 230.5
[M-H]- 455.29152 217.1
[M+NH4]+ 474.33262 220.0
[M+K]+ 495.26196 223.7
[M+H-H2O]+ 439.29606 216.9
[M+HCOO]- 501.29700 221.4
[M+CH3COO]- 515.31265 236.3
[M+Na-2H]- 477.27347 208.3
[M]+ 456.29825 210.3
[M]- 456.29935 210.3
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.