CID 5278632

Schembl6748284

Structural Information

Molecular Formula
C31H45NO11
SMILES
CCCCCCC(C(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O)O
InChI
InChI=1S/C31H45NO11/c1-2-3-4-10-13-25(34)26(35)14-11-8-6-5-7-9-12-23(31(43,30(41)42)20-27(36)37)28(38)32-24(29(39)40)19-21-15-17-22(33)18-16-21/h9,12,15-18,23-25,33-34,43H,2-8,10-11,13-14,19-20H2,1H3,(H,32,38)(H,36,37)(H,39,40)(H,41,42)/b12-9+/t23-,24+,25?,31+/m1/s1
InChIKey
KYQBNVOUKLJJOV-SXZYQHBESA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

607.29926 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.30654 221.1
[M+Na]+ 630.28848 225.7
[M-H]- 606.29198 226.2
[M+NH4]+ 625.33308 225.9
[M+K]+ 646.26242 223.3
[M+H-H2O]+ 590.29652 218.4
[M+HCOO]- 652.29746 212.1
[M+CH3COO]- 666.31311 254.4
[M+Na-2H]- 628.27393 208.6
[M]+ 607.29871 216.1
[M]- 607.29981 216.1
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