CID 5277595

Schembl6805183

Structural Information

Molecular Formula
C38H51NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C38H51NO10/c1-2-3-4-7-13-18-30(40)19-14-8-5-6-9-15-20-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)25-28-21-23-31(24-22-28)49-27-29-16-11-10-12-17-29/h10-12,15-17,20-24,32-33,48H,2-9,13-14,18-19,25-27H2,1H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b20-15+/t32-,33+,38+/m1/s1
InChIKey
JZYQUPXSMQNKDY-MAOLKMFQSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

681.3513 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.35858 227.3
[M+Na]+ 704.34052 235.8
[M-H]- 680.34402 230.5
[M+NH4]+ 699.38512 235.0
[M+K]+ 720.31446 231.4
[M+H-H2O]+ 664.34856 227.8
[M+HCOO]- 726.34950 227.4
[M+CH3COO]- 740.36515 270.6
[M+Na-2H]- 702.32597 215.9
[M]+ 681.35075 224.7
[M]- 681.35185 224.7
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