CID 5277662

Schembl14190670

Structural Information

Molecular Formula
C35H52FNO10
SMILES
CC(C)CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCF)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C35H52FNO10/c1-25(2)20-22-47-28-18-16-26(17-19-28)23-30(33(42)43)37-32(41)29(35(46,34(44)45)24-31(39)40)15-11-6-4-3-5-9-13-27(38)14-10-7-8-12-21-36/h11,15-19,25,29-30,46H,3-10,12-14,20-24H2,1-2H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b15-11+/t29-,30+,35+/m1/s1
InChIKey
KMWWTAGABYZFOF-FFOFBASGSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-17-fluoro-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

665.35754 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.36482 235.5
[M+Na]+ 688.34676 242.1
[M-H]- 664.35026 239.7
[M+NH4]+ 683.39136 244.4
[M+K]+ 704.32070 241.6
[M+H-H2O]+ 648.35480 234.8
[M+HCOO]- 710.35574 228.1
[M+CH3COO]- 724.37139 268.8
[M+Na-2H]- 686.33221 223.1
[M]+ 665.35699 231.9
[M]- 665.35809 231.9
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