CID 504769

N-[n-.alpha.-(3-amino-4-hydroxybenzoyl)-n-tau-trityl-d-histidinyl]dopamine

Structural Information

Molecular Formula
C40H37N5O5
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
InChI
InChI=1S/C40H37N5O5/c41-33-23-28(17-19-35(33)46)38(49)44-34(39(50)43-21-20-27-16-18-36(47)37(48)22-27)24-32-25-42-26-45(32)40(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-19,22-23,25-26,34,46-48H,20-21,24,41H2,(H,43,50)(H,44,49)/t34-/m1/s1
InChIKey
ODEFFVDVKZBLMO-UUWRZZSWSA-N
Compound name
3-amino-N-[(2R)-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

667.2795 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.28678 246.4
[M+Na]+ 690.26872 244.0
[M-H]- 666.27222 257.3
[M+NH4]+ 685.31332 239.6
[M+K]+ 706.24266 238.6
[M+H-H2O]+ 650.27676 232.7
[M+HCOO]- 712.27770 258.6
[M+CH3COO]- 726.29335 247.7
[M+Na-2H]- 688.25417 245.5
[M]+ 667.27895 242.0
[M]- 667.28005 242.0
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.