CID 504781

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

Structural Information

Molecular Formula
C40H36N4O6
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)O
InChI
InChI=1S/C40H36N4O6/c45-34-18-16-27(22-36(34)47)20-21-42-39(50)33(43-38(49)28-17-19-35(46)37(48)23-28)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/h1-19,22-23,25-26,33,45-48H,20-21,24H2,(H,42,50)(H,43,49)/t33-/m0/s1
InChIKey
VQJQMDDVPXWOEM-XIFFEERXSA-N
Compound name
N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-1-oxo-3-(3-tritylimidazol-4-yl)propan-2-yl]-3,4-dihydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.2635 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.27078 246.8
[M+Na]+ 691.25272 244.3
[M-H]- 667.25622 257.0
[M+NH4]+ 686.29732 239.6
[M+K]+ 707.22666 239.3
[M+H-H2O]+ 651.26076 233.2
[M+HCOO]- 713.26170 257.2
[M+CH3COO]- 727.27735 247.9
[M+Na-2H]- 689.23817 245.5
[M]+ 668.26295 243.3
[M]- 668.26405 243.3
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.