CID 504817

N-[n-.alpha.-(4-hydroxybenzoyl)-n-tau-trityl-l-histidinyl]dopamine

Structural Information

Molecular Formula
C40H36N4O5
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
InChI
InChI=1S/C40H36N4O5/c45-34-19-17-29(18-20-34)38(48)43-35(39(49)42-23-22-28-16-21-36(46)37(47)24-28)25-33-26-41-27-44(33)40(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-21,24,26-27,35,45-47H,22-23,25H2,(H,42,49)(H,43,48)/t35-/m0/s1
InChIKey
DCPIQVURZAUCKW-DHUJRADRSA-N
Compound name
N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-1-oxo-3-(3-tritylimidazol-4-yl)propan-2-yl]-4-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.26855 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.27583 245.3
[M+Na]+ 675.25777 242.9
[M-H]- 651.26127 256.2
[M+NH4]+ 670.30237 239.2
[M+K]+ 691.23171 237.1
[M+H-H2O]+ 635.26581 231.3
[M+HCOO]- 697.26675 257.0
[M+CH3COO]- 711.28240 246.9
[M+Na-2H]- 673.24322 244.5
[M]+ 652.26800 241.6
[M]- 652.26910 241.6
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.