CID 6478508

N-[n-.alpha.-(2-fluoro-6-hydroxybenzoyl)-s-trityl-l-cysteinyl]dopamine

Structural Information

Molecular Formula
C39H35FN2O5S
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@@H](C(=O)NCCC4=CC(=C(C=C4)O)O)NC(=O)/C=C/C5=C(C=CC=C5F)O
InChI
InChI=1S/C39H35FN2O5S/c40-32-17-10-18-34(43)31(32)20-22-37(46)42-33(38(47)41-24-23-27-19-21-35(44)36(45)25-27)26-48-39(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-22,25,33,43-45H,23-24,26H2,(H,41,47)(H,42,46)/b22-20+/t33-/m0/s1
InChIKey
LXUMTAGMHWHISE-QCKJEFJWSA-N
Compound name
(2R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(E)-3-(2-fluoro-6-hydroxyphenyl)prop-2-enoyl]amino]-3-tritylsulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.2251 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.23238 253.6
[M+Na]+ 685.21432 251.9
[M-H]- 661.21782 261.0
[M+NH4]+ 680.25892 249.1
[M+K]+ 701.18826 244.3
[M+H-H2O]+ 645.22236 240.1
[M+HCOO]- 707.22330 261.2
[M+CH3COO]- 721.23895 266.8
[M+Na-2H]- 683.19977 251.5
[M]+ 662.22455 251.1
[M]- 662.22565 251.1
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.