CID 5278643

Na808

Structural Information

Molecular Formula
C35H49NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC#CC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C35H49NO10/c1-3-5-7-10-13-16-27(37)17-14-11-8-9-12-15-18-29(35(45,34(43)44)25-31(38)39)32(40)36-30(33(41)42)24-26-19-21-28(22-20-26)46-23-6-4-2/h15,18-22,29-30,45H,3,5,7-14,16-17,23-25H2,1-2H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b18-15+/t29-,30+,35+/m1/s1
InChIKey
RZHKGHCZVMTIDL-XSRFUOEWSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

16
Patents

643.33563 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.34291 246.1
[M+Na]+ 666.32485 251.9
[M-H]- 642.32835 249.0
[M+NH4]+ 661.36945 252.8
[M+K]+ 682.29879 250.5
[M+H-H2O]+ 626.33289 245.0
[M+HCOO]- 688.33383 242.5
[M+CH3COO]- 702.34948 262.9
[M+Na-2H]- 664.31030 235.0
[M]+ 643.33508 243.4
[M]- 643.33618 243.4
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

No patent data available for this compound.