CID 15959320

N,n'-bis[(1s)-1-[[(1s)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]butanediamide

Structural Information

Molecular Formula
C42H44Cl2N8O12
SMILES
CC([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)NC(=O)CCC(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)[N+](=O)[O-])Cl)O
InChI
InChI=1S/C42H44Cl2N8O12/c1-23(53)37(41(59)47-33(19-25-9-5-3-6-10-25)39(57)45-31-15-13-27(51(61)62)21-29(31)43)49-35(55)17-18-36(56)50-38(24(2)54)42(60)48-34(20-26-11-7-4-8-12-26)40(58)46-32-16-14-28(52(63)64)22-30(32)44/h3-16,21-24,33-34,37-38,53-54H,17-20H2,1-2H3,(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,55)(H,50,56)/t23?,24?,33-,34-,37-,38-/m0/s1
InChIKey
CFZQCXSCHRHMDL-GJMMRTISSA-N
Compound name
N,N'-bis[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

922.24554 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.25282 237.9
[M+Na]+ 945.23476 240.7
[M-H]- 921.23826 248.8
[M+NH4]+ 940.27936 245.4
[M+K]+ 961.20870 236.4
[M+H-H2O]+ 905.24280 220.3
[M+HCOO]- 967.24374 246.5
[M+CH3COO]- 981.25939 301.0
[M+Na-2H]- 943.22021 294.8
[M]+ 922.24499 303.3
[M]- 922.24609 303.3
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

No patent data available for this compound.