CID 504788

N-[(1s)-2-[(3,4-dihydroxyphenyl)methylamino]-1-[[3-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-ethyl]-3,4-dihydroxy-benzamide

Structural Information

Molecular Formula
C26H22N6O10
SMILES
C1=CC(=C(C=C1CNC(=O)[C@H](CC2=CN=CN2C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])NC(=O)C4=CC(=C(C=C4)O)O)O)O
InChI
InChI=1S/C26H22N6O10/c33-21-5-1-14(7-23(21)35)11-28-26(38)18(29-25(37)15-2-6-22(34)24(36)8-15)9-17-12-27-13-30(17)19-4-3-16(31(39)40)10-20(19)32(41)42/h1-8,10,12-13,18,33-36H,9,11H2,(H,28,38)(H,29,37)/t18-/m0/s1
InChIKey
HRNLLBPZFJRLBD-SFHVURJKSA-N
Compound name
N-[(2S)-1-[(3,4-dihydroxyphenyl)methylamino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]-3,4-dihydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.1398 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.14708 214.7
[M+Na]+ 601.12902 221.5
[M-H]- 577.13252 217.9
[M+NH4]+ 596.17362 220.9
[M+K]+ 617.10296 217.3
[M+H-H2O]+ 561.13706 199.7
[M+HCOO]- 623.13800 222.8
[M+CH3COO]- 637.15365 238.7
[M+Na-2H]- 599.11447 250.4
[M]+ 578.13925 266.3
[M]- 578.14035 266.3
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.