CID 5277667

Schembl14190673

Structural Information

Molecular Formula
C36H47NO10
SMILES
CCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC2=CC=CC=C2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C36H47NO10/c1-2-3-4-10-15-27(38)16-11-7-5-6-8-14-19-30(36(46,35(44)45)25-32(39)40)33(41)37-31(34(42)43)24-26-20-22-29(23-21-26)47-28-17-12-9-13-18-28/h9,12-14,17-23,30-31,46H,2-8,10-11,15-16,24-25H2,1H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b19-14+/t30-,31+,36+/m1/s1
InChIKey
YWDYKSXCTYKKDX-XDWUPIQDSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

653.32 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.32728 221.0
[M+Na]+ 676.30922 229.8
[M-H]- 652.31272 224.9
[M+NH4]+ 671.35382 228.7
[M+K]+ 692.28316 224.6
[M+H-H2O]+ 636.31726 221.7
[M+HCOO]- 698.31820 221.9
[M+CH3COO]- 712.33385 265.3
[M+Na-2H]- 674.29467 210.3
[M]+ 653.31945 218.2
[M]- 653.32055 218.2
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