CID 165346248

145586-82-9

Structural Information

Molecular Formula
C27H46N4O4
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C27H46N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(32)29-19-18-26(33)31-24(27(34)35)20-23-21-28-22-30-23/h9-10,21-22,24H,2-8,11-20H2,1H3,(H,28,30)(H,29,32)(H,31,33)(H,34,35)/b10-9-/t24-/m0/s1
InChIKey
BENWHZAFNGIINT-DHSLYTQISA-N
Compound name
(2S)-3-(1H-imidazol-5-yl)-2-[3-[[(Z)-octadec-9-enoyl]amino]propanoylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.3519 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.35918 228.1
[M+Na]+ 513.34112 224.6
[M-H]- 489.34462 223.2
[M+NH4]+ 508.38572 231.7
[M+K]+ 529.31506 219.3
[M+H-H2O]+ 473.34916 217.2
[M+HCOO]- 535.35010 241.6
[M+CH3COO]- 549.36575 241.4
[M+Na-2H]- 511.32657 220.8
[M]+ 490.35135 230.9
[M]- 490.35245 230.9
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.