CID 155802431

Dtxsid401319535

Structural Information

Molecular Formula
C36H50ClN5O9
SMILES
C[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC2=CC=C(C=C2)O)C(=O)N[C@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(C(CCCCCCCCl)N)O
InChI
InChI=1S/C36H50ClN5O9/c1-22(39-34(48)31(45)27(38)8-5-3-2-4-6-18-37)35(49)42-19-7-9-30(42)33(47)40-28(20-23-10-14-25(43)15-11-23)32(46)41-29(36(50)51)21-24-12-16-26(44)17-13-24/h10-17,22,27-31,43-45H,2-9,18-21,38H2,1H3,(H,39,48)(H,40,47)(H,41,46)(H,50,51)/t22-,27?,28-,29-,30-,31?/m1/s1
InChIKey
XWZAKNSJDTWNRF-WJKUKWHSSA-N
Compound name
(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.3297 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.33698 245.1
[M+Na]+ 754.31892 247.5
[M-H]- 730.32242 247.5
[M+NH4]+ 749.36352 248.1
[M+K]+ 770.29286 243.6
[M+H-H2O]+ 714.32696 223.5
[M+HCOO]- 776.32790 249.3
[M+CH3COO]- 790.34355 286.9
[M+Na-2H]- 752.30437 273.3
[M]+ 731.32915 277.8
[M]- 731.33025 277.8
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

No patent data available for this compound.