CID 15959322

(2r,3r)-n,n'-bis[(1s)-1-[[(1s)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]-2,3-dihydroxy-butanediamide

Structural Information

Molecular Formula
C42H44Cl2N8O14
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@@H]([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)O
InChI
InChI=1S/C42H44Cl2N8O14/c1-21(53)33(39(59)47-31(17-23-9-5-3-6-10-23)37(57)45-29-15-13-25(51(63)64)19-27(29)43)49-41(61)35(55)36(56)42(62)50-34(22(2)54)40(60)48-32(18-24-11-7-4-8-12-24)38(58)46-30-16-14-26(52(65)66)20-28(30)44/h3-16,19-22,31-36,53-56H,17-18H2,1-2H3,(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,61)(H,50,62)/t21?,22?,31-,32-,33-,34-,35+,36+/m0/s1
InChIKey
ADUJMMSMLLLWBE-QROZLQHMSA-N
Compound name
(2R,3R)-N,N'-bis[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,3-dihydroxybutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

954.2354 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.24268 239.7
[M+Na]+ 977.22462 240.8
[M-H]- 953.22812 251.5
[M+NH4]+ 972.26922 246.8
[M+K]+ 993.19856 237.6
[M+H-H2O]+ 937.23266 221.4
[M+HCOO]- 999.23360 247.7
[M+CH3COO]- 1013.2493 302.2
[M+Na-2H]- 975.21007 297.4
[M]+ 954.23485 302.8
[M]- 954.23595 302.8
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.