CID 5278940

Schembl6804911

Structural Information

Molecular Formula
C37H47F2NO9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=C(C=C(C=C2)F)F)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H47F2NO9/c1-2-3-4-7-10-13-28(41)14-11-8-5-6-9-12-15-30(37(49,36(47)48)24-33(42)43)34(44)40-32(35(45)46)22-25-16-18-26(19-17-25)29-21-20-27(38)23-31(29)39/h12,15-21,23,30,32,49H,2-11,13-14,22,24H2,1H3,(H,40,44)(H,42,43)(H,45,46)(H,47,48)/b15-12+/t30-,32+,37+/m1/s1
InChIKey
JVDOGNOKWPGINP-BSNAQYRGSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)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

687.3219 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.32918 226.4
[M+Na]+ 710.31112 235.0
[M-H]- 686.31462 230.2
[M+NH4]+ 705.35572 233.9
[M+K]+ 726.28506 232.0
[M+H-H2O]+ 670.31916 226.3
[M+HCOO]- 732.32010 226.7
[M+CH3COO]- 746.33575 273.6
[M+Na-2H]- 708.29657 215.2
[M]+ 687.32135 221.0
[M]- 687.32245 221.0
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