CID 5277649

Schembl14190653

Structural Information

Molecular Formula
C37H50N2O10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CN=CC=C2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H50N2O10/c1-2-3-4-7-10-15-29(40)16-11-8-5-6-9-12-17-31(37(48,36(46)47)24-33(41)42)34(43)39-32(35(44)45)23-27-18-20-30(21-19-27)49-26-28-14-13-22-38-25-28/h12-14,17-22,25,31-32,48H,2-11,15-16,23-24,26H2,1H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b17-12+/t31-,32+,37+/m1/s1
InChIKey
OIRFLXWUFNFHLX-KCPOJKCISA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

682.34656 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.35384 227.1
[M+Na]+ 705.33578 236.8
[M-H]- 681.33928 231.0
[M+NH4]+ 700.38038 235.5
[M+K]+ 721.30972 231.2
[M+H-H2O]+ 665.34382 228.2
[M+HCOO]- 727.34476 227.9
[M+CH3COO]- 741.36041 270.4
[M+Na-2H]- 703.32123 216.1
[M]+ 682.34601 225.0
[M]- 682.34711 225.0
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

patents stripe