CID 6480372

Schembl6748266

Structural Information

Molecular Formula
C38H51NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC(=CC=C2)OC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C38H51NO10/c1-3-4-5-8-11-16-30(40)17-12-9-6-7-10-13-19-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)24-27-20-22-28(23-21-27)29-15-14-18-31(25-29)49-2/h13-15,18-23,25,32-33,48H,3-12,16-17,24,26H2,1-2H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b19-13+/t32-,33+,38+/m1/s1
InChIKey
GHXROQIKFKIPRW-ORHZTSPUSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

681.3513 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.35858 228.6
[M+Na]+ 704.34052 236.9
[M-H]- 680.34402 232.3
[M+NH4]+ 699.38512 236.5
[M+K]+ 720.31446 233.0
[M+H-H2O]+ 664.34856 228.9
[M+HCOO]- 726.34950 228.8
[M+CH3COO]- 740.36515 272.2
[M+Na-2H]- 702.32597 217.0
[M]+ 681.35075 226.0
[M]- 681.35185 226.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe