CID 504771

N-[n-.alpha.-(2,4-dihydroxypyrimidinyl-5-carbonyl)-l-tyrosyl]dopamine

Structural Information

Molecular Formula
C23H24N4O7
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)NCCC2=CC(=C(C=C2)O)O)NC(=O)CC3=CNC(=O)NC3=O)O
InChI
InChI=1S/C23H24N4O7/c28-16-4-1-13(2-5-16)9-17(26-20(31)11-15-12-25-23(34)27-21(15)32)22(33)24-8-7-14-3-6-18(29)19(30)10-14/h1-6,10,12,17,28-30H,7-9,11H2,(H,24,33)(H,26,31)(H2,25,27,32,34)/t17-/m0/s1
InChIKey
LEYGSZINPLQGMF-KRWDZBQOSA-N
Compound name
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.1645 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.17178 206.8
[M+Na]+ 491.15372 209.6
[M-H]- 467.15722 207.7
[M+NH4]+ 486.19832 207.2
[M+K]+ 507.12766 204.4
[M+H-H2O]+ 451.16176 195.9
[M+HCOO]- 513.16270 220.0
[M+CH3COO]- 527.17835 231.2
[M+Na-2H]- 489.13917 205.7
[M]+ 468.16395 203.9
[M]- 468.16505 203.9
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.