CID 5278936

Schembl10082710

Structural Information

Molecular Formula
C37H48FNO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC2=CC=C(C=C2)F)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H48FNO10/c1-2-3-4-7-10-13-28(40)14-11-8-5-6-9-12-15-31(37(48,36(46)47)25-33(41)42)34(43)39-32(35(44)45)24-26-16-20-29(21-17-26)49-30-22-18-27(38)19-23-30/h12,15-23,31-32,48H,2-11,13-14,24-25H2,1H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b15-12+/t31-,32+,37+/m1/s1
InChIKey
HUOZYGZFJHJTKJ-BEASJOBLSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-fluorophenoxy)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

685.32623 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.33351 226.9
[M+Na]+ 708.31545 235.2
[M-H]- 684.31895 230.8
[M+NH4]+ 703.36005 234.8
[M+K]+ 724.28939 231.3
[M+H-H2O]+ 668.32349 227.2
[M+HCOO]- 730.32443 227.2
[M+CH3COO]- 744.34008 271.8
[M+Na-2H]- 706.30090 215.5
[M]+ 685.32568 223.1
[M]- 685.32678 223.1
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