CID 6480383

Schembl14190648

Structural Information

Molecular Formula
C37H50N2O10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC(=CN=C2)OC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H50N2O10/c1-3-4-5-8-11-14-29(40)15-12-9-6-7-10-13-16-31(37(48,36(46)47)23-33(41)42)34(43)39-32(35(44)45)21-26-17-19-27(20-18-26)28-22-30(49-2)25-38-24-28/h13,16-20,22,24-25,31-32,48H,3-12,14-15,21,23H2,1-2H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b16-13+/t31-,32+,37+/m1/s1
InChIKey
SALKTZKMNJTHFK-UIMXBIMJSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(5-methoxypyridin-3-yl)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

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.35384 228.4
[M+Na]+ 705.33578 237.9
[M-H]- 681.33928 232.8
[M+NH4]+ 700.38038 237.0
[M+K]+ 721.30972 232.8
[M+H-H2O]+ 665.34382 229.2
[M+HCOO]- 727.34476 229.2
[M+CH3COO]- 741.36041 271.9
[M+Na-2H]- 703.32123 217.3
[M]+ 682.34601 226.3
[M]- 682.34711 226.3
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

patents stripe