CID 101925102

Sdz-224-015

Structural Information

Molecular Formula
C28H31Cl2N3O9
SMILES
C[C@@H](C(=O)N[C@H](C(=O)COC(=O)C1=C(C=CC=C1Cl)Cl)OCC=O)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C28H31Cl2N3O9/c1-16(2)23(32-28(39)42-14-18-8-5-4-6-9-18)25(37)31-17(3)24(36)33-26(40-13-12-34)21(35)15-41-27(38)22-19(29)10-7-11-20(22)30/h4-12,16-17,23,26H,13-15H2,1-3H3,(H,31,37)(H,32,39)(H,33,36)/t17-,23-,26-/m0/s1
InChIKey
ABGURXXQCVTOBD-RUJAXMSRSA-N
Compound name
[(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-2-oxo-3-(2-oxoethoxy)propyl] 2,6-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 234.5
[M+Na]+ 646.13296 233.6
[M-H]- 622.13646 239.6
[M+NH4]+ 641.17756 235.9
[M+K]+ 662.10690 233.7
[M+H-H2O]+ 606.14100 227.3
[M+HCOO]- 668.14194 243.1
[M+CH3COO]- 682.15759 266.6
[M+Na-2H]- 644.11841 227.1
[M]+ 623.14319 244.7
[M]- 623.14429 244.7
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

No patent data available for this compound.