CID 6480386

Schembl14190652

Structural Information

Molecular Formula
C36H49N3O10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CN=C(N=C2)OC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C36H49N3O10/c1-3-4-5-8-11-14-28(40)15-12-9-6-7-10-13-16-29(36(48,34(46)47)22-31(41)42)32(43)39-30(33(44)45)21-25-17-19-26(20-18-25)27-23-37-35(49-2)38-24-27/h13,16-20,23-24,29-30,48H,3-12,14-15,21-22H2,1-2H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b16-13+/t29-,30+,36+/m1/s1
InChIKey
RDWWJZYMWNTCCG-XFSAVQSNSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(2-methoxypyrimidin-5-yl)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

3
Patents

683.3418 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.34908 228.5
[M+Na]+ 706.33102 239.2
[M-H]- 682.33452 233.5
[M+NH4]+ 701.37562 237.6
[M+K]+ 722.30496 232.9
[M+H-H2O]+ 666.33906 229.8
[M+HCOO]- 728.34000 229.9
[M+CH3COO]- 742.35565 271.6
[M+Na-2H]- 704.31647 217.8
[M]+ 683.34125 226.8
[M]- 683.34235 226.8
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