CID 6480389

Schembl14190666

Structural Information

Molecular Formula
C36H50N4O11
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)N2C=C(N=N2)C(=O)OCC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C36H50N4O11/c1-3-5-6-9-12-15-27(41)16-13-10-7-8-11-14-17-28(36(50,35(48)49)23-31(42)43)32(44)37-29(33(45)46)22-25-18-20-26(21-19-25)40-24-30(38-39-40)34(47)51-4-2/h14,17-21,24,28-29,50H,3-13,15-16,22-23H2,1-2H3,(H,37,44)(H,42,43)(H,45,46)(H,48,49)/b17-14+/t28-,29+,36+/m1/s1
InChIKey
PATKTCPICWNLBT-OCFARKBXSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-ethoxycarbonyltriazol-1-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

2
Patents

714.3476 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.35488 239.3
[M+Na]+ 737.33682 252.7
[M-H]- 713.34032 247.0
[M+NH4]+ 732.38142 251.9
[M+K]+ 753.31076 245.4
[M+H-H2O]+ 697.34486 241.7
[M+HCOO]- 759.34580 237.7
[M+CH3COO]- 773.36145 275.0
[M+Na-2H]- 735.32227 228.1
[M]+ 714.34705 239.5
[M]- 714.34815 239.5
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.