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

0
References

1
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

No literature data available for this compound.

Patent stripe

patents stripe