CID 5277648

Schembl14190651

Structural Information

Molecular Formula
C36H56N2O10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCCCN(C)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C36H56N2O10/c1-4-5-6-9-12-16-28(39)17-13-10-7-8-11-14-18-30(36(47,35(45)46)26-32(40)41)33(42)37-31(34(43)44)25-27-19-21-29(22-20-27)48-24-15-23-38(2)3/h14,18-22,30-31,47H,4-13,15-17,23-26H2,1-3H3,(H,37,42)(H,40,41)(H,43,44)(H,45,46)/b18-14+/t30-,31+,36+/m1/s1
InChIKey
VFVCDMWFHYWIGL-RCAWIXSSSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-[3-(dimethylamino)propoxy]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

2
Patents

676.3935 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.40078 242.6
[M+Na]+ 699.38272 251.1
[M-H]- 675.38622 249.0
[M+NH4]+ 694.42732 252.7
[M+K]+ 715.35666 249.6
[M+H-H2O]+ 659.39076 242.0
[M+HCOO]- 721.39170 234.7
[M+CH3COO]- 735.40735 276.5
[M+Na-2H]- 697.36817 230.3
[M]+ 676.39295 239.1
[M]- 676.39405 239.1
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