CID 5277603

Schembl6748251

Structural Information

Molecular Formula
C37H48ClNO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC2=CC(=CC=C2)Cl)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H48ClNO10/c1-2-3-4-7-10-15-28(40)16-11-8-5-6-9-12-18-31(37(48,36(46)47)25-33(41)42)34(43)39-32(35(44)45)23-26-19-21-29(22-20-26)49-30-17-13-14-27(38)24-30/h12-14,17-22,24,31-32,48H,2-11,15-16,23,25H2,1H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b18-12+/t31-,32+,37+/m1/s1
InChIKey
VVNFPPHHMVKNAN-IUSVTSJZSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-chlorophenoxy)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

4
Patents

701.2967 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.30398 228.6
[M+Na]+ 724.28592 237.4
[M-H]- 700.28942 233.2
[M+NH4]+ 719.33052 237.1
[M+K]+ 740.25986 233.6
[M+H-H2O]+ 684.29396 229.5
[M+HCOO]- 746.29490 229.5
[M+CH3COO]- 760.31055 272.3
[M+Na-2H]- 722.27137 217.7
[M]+ 701.29615 228.2
[M]- 701.29725 228.2
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