CID 15959321

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

Structural Information

Molecular Formula
C42H44Cl2N8O13
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)C[C@@H](C(=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)O
InChI
InChI=1S/C42H44Cl2N8O13/c1-22(53)36(41(60)47-32(17-24-9-5-3-6-10-24)38(57)45-30-15-13-26(51(62)63)19-28(30)43)49-35(56)21-34(55)40(59)50-37(23(2)54)42(61)48-33(18-25-11-7-4-8-12-25)39(58)46-31-16-14-27(52(64)65)20-29(31)44/h3-16,19-20,22-23,32-34,36-37,53-55H,17-18,21H2,1-2H3,(H,45,57)(H,46,58)(H,47,60)(H,48,61)(H,49,56)(H,50,59)/t22?,23?,32-,33-,34-,36-,37-/m0/s1
InChIKey
FOVVLOWTHZLWFG-YIKIOIFXSA-N
Compound name
(2S)-N,N'-bis[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxybutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

938.2405 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.24778 238.7
[M+Na]+ 961.22972 240.7
[M-H]- 937.23322 250.1
[M+NH4]+ 956.27432 246.0
[M+K]+ 977.20366 236.9
[M+H-H2O]+ 921.23776 220.7
[M+HCOO]- 983.23870 247.0
[M+CH3COO]- 997.25435 301.6
[M+Na-2H]- 959.21517 296.1
[M]+ 938.23995 303.1
[M]- 938.24105 303.1
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.