CID 6480415

Schembl6804492

Structural Information

Molecular Formula
C37H48FNO9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC=C(C=C2)F)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H48FNO9/c1-2-3-4-7-10-13-30(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)24-26-16-18-27(19-17-26)28-20-22-29(38)23-21-28/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
KBRISUPXXYHWBZ-BEASJOBLSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-fluorophenyl)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

669.3313 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.33858 223.5
[M+Na]+ 692.32052 232.4
[M-H]- 668.32402 226.9
[M+NH4]+ 687.36512 230.8
[M+K]+ 708.29446 228.6
[M+H-H2O]+ 652.32856 223.7
[M+HCOO]- 714.32950 224.0
[M+CH3COO]- 728.34515 269.8
[M+Na-2H]- 690.30597 212.6
[M]+ 669.33075 219.2
[M]- 669.33185 219.2
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