CID 504783

N-[n-.apha.-(4-hydroxy-3-nitrobenzoyl)-n-tau-trityl-l-histidinyl]dopamine

Structural Information

Molecular Formula
C40H35N5O7
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=NC=C4C[C@@H](C(=O)NCCC5=CC(=C(C=C5)O)O)NC(=O)C6=CC(=C(C=C6)O)[N+](=O)[O-]
InChI
InChI=1S/C40H35N5O7/c46-35-19-17-28(23-34(35)45(51)52)38(49)43-33(39(50)42-21-20-27-16-18-36(47)37(48)22-27)24-32-25-41-26-44(32)40(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-19,22-23,25-26,33,46-48H,20-21,24H2,(H,42,50)(H,43,49)/t33-/m0/s1
InChIKey
WHTLIYPBWTYBPG-XIFFEERXSA-N
Compound name
N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-1-oxo-3-(3-tritylimidazol-4-yl)propan-2-yl]-4-hydroxy-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.25366 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.26094 248.0
[M+Na]+ 720.24288 242.2
[M-H]- 696.24638 258.9
[M+NH4]+ 715.28748 238.7
[M+K]+ 736.21682 234.2
[M+H-H2O]+ 680.25092 237.6
[M+HCOO]- 742.25186 259.9
[M+CH3COO]- 756.26751 267.7
[M+Na-2H]- 718.22833 250.8
[M]+ 697.25311 242.7
[M]- 697.25421 242.7
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.