CID 10009105

Ve-16084

Structural Information

Molecular Formula
C28H31Cl2N3O9
SMILES
C[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)COC(=O)C1=C(C=CC=C1Cl)Cl)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C28H31Cl2N3O9/c1-15(2)24(33-28(40)42-13-17-8-5-4-6-9-17)26(38)31-16(3)25(37)32-20(12-22(35)36)21(34)14-41-27(39)23-18(29)10-7-11-19(23)30/h4-11,15-16,20,24H,12-14H2,1-3H3,(H,31,38)(H,32,37)(H,33,40)(H,35,36)/t16-,20+,24-/m0/s1
InChIKey
DFQKZFFVISYVDA-GANZUKCXSA-N
Compound name
(3R)-5-(2,6-dichlorobenzoyl)oxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

623.14374 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.15102 232.6
[M+Na]+ 646.13296 231.1
[M-H]- 622.13646 236.6
[M+NH4]+ 641.17756 233.4
[M+K]+ 662.10690 231.5
[M+H-H2O]+ 606.14100 226.2
[M+HCOO]- 668.14194 239.1
[M+CH3COO]- 682.15759 265.7
[M+Na-2H]- 644.11841 224.0
[M]+ 623.14319 240.7
[M]- 623.14429 240.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe