CID 52922078

N-docosahexaenoyl histidine

Structural Information

Molecular Formula
C28H39N3O3
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C28H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(32)31-26(28(33)34)22-25-23-29-24-30-25/h3-4,6-7,9-10,12-13,15-16,18-19,23-24,26H,2,5,8,11,14,17,20-22H2,1H3,(H,29,30)(H,31,32)(H,33,34)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m0/s1
InChIKey
CSYKKUPVQHFOBC-FJXNLOIUSA-N
Compound name
(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.29913 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.30641 224.4
[M+Na]+ 488.28835 223.4
[M-H]- 464.29185 219.5
[M+NH4]+ 483.33295 229.5
[M+K]+ 504.26229 213.8
[M+H-H2O]+ 448.29639 214.2
[M+HCOO]- 510.29733 238.1
[M+CH3COO]- 524.31298 230.9
[M+Na-2H]- 486.27380 216.7
[M]+ 465.29858 224.5
[M]- 465.29968 224.5
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.