CID 5278505

Na255

Structural Information

Molecular Formula
C36H53NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(CC1=CC=C(C=C1)OCC=C(C)C)C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C36H53NO10/c1-4-5-6-9-12-15-28(38)16-13-10-7-8-11-14-17-30(36(46,35(44)45)25-32(39)40)33(41)37-31(34(42)43)24-27-18-20-29(21-19-27)47-23-22-26(2)3/h14,17-22,30-31,46H,4-13,15-16,23-25H2,1-3H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b17-14+
InChIKey
PWGWYCCXYVMVCW-SAPNQHFASA-N
Compound name
2-[(E)-1-[[1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

659.36694 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.37422 235.1
[M+Na]+ 682.35616 242.2
[M-H]- 658.35966 239.8
[M+NH4]+ 677.40076 244.2
[M+K]+ 698.33010 241.2
[M+H-H2O]+ 642.36420 234.3
[M+HCOO]- 704.36514 228.4
[M+CH3COO]- 718.38079 268.0
[M+Na-2H]- 680.34161 223.0
[M]+ 659.36639 232.4
[M]- 659.36749 232.4
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.