CID 504789

N-[n-.alpha.-tert-butoxycarbonyl-n-tau-(2,4-dinitrophenyl)-l-histidinyl]-3,4-dihydroxybenzylamine

Structural Information

Molecular Formula
C24H26N6O9
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CN=CN1C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C24H26N6O9/c1-24(2,3)39-23(34)27-17(22(33)26-11-14-4-7-20(31)21(32)8-14)9-16-12-25-13-28(16)18-6-5-15(29(35)36)10-19(18)30(37)38/h4-8,10,12-13,17,31-32H,9,11H2,1-3H3,(H,26,33)(H,27,34)/t17-/m0/s1
InChIKey
AEXGVRKLXCSWMQ-KRWDZBQOSA-N
Compound name
tert-butyl N-[(2S)-1-[(3,4-dihydroxyphenyl)methylamino]-3-[3-(2,4-dinitrophenyl)imidazol-4-yl]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.17615 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.18343 216.7
[M+Na]+ 565.16537 214.6
[M-H]- 541.16887 221.8
[M+NH4]+ 560.20997 228.2
[M+K]+ 581.13931 205.2
[M+H-H2O]+ 525.17341 214.8
[M+HCOO]- 587.17435 233.9
[M+CH3COO]- 601.19000 234.2
[M+Na-2H]- 563.15082 223.3
[M]+ 542.17560 213.6
[M]- 542.17670 213.6
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.