CID 504786

N-[n-.alpha.-(3,4-dihydroxybenzoyl)-n-tau-(2,4-dinitrophenyl)-l-histidinyl]dopamine

Structural Information

Molecular Formula
C27H24N6O10
SMILES
C1=CC(=C(C=C1CCNC(=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/C27H24N6O10/c34-22-5-1-15(9-24(22)36)7-8-29-27(39)19(30-26(38)16-2-6-23(35)25(37)10-16)11-18-13-28-14-31(18)20-4-3-17(32(40)41)12-21(20)33(42)43/h1-6,9-10,12-14,19,34-37H,7-8,11H2,(H,29,39)(H,30,38)/t19-/m0/s1
InChIKey
LNNNGNDKFHVZRS-IBGZPJMESA-N
Compound name
N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-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

592.1554 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.16268 217.3
[M+Na]+ 615.14462 224.2
[M-H]- 591.14812 220.5
[M+NH4]+ 610.18922 223.5
[M+K]+ 631.11856 219.8
[M+H-H2O]+ 575.15266 202.2
[M+HCOO]- 637.15360 225.3
[M+CH3COO]- 651.16925 241.4
[M+Na-2H]- 613.13007 253.1
[M]+ 592.15485 269.0
[M]- 592.15595 269.0
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.