CID 504836

N-[n-.alpha.-(4,8-dihydroxyquinoline-2-carbonyl)-n-tau-methyltrityl-l-histidinyl]dopamine

Structural Information

Molecular Formula
C43H37N5O6
SMILES
C1=CC=C(C=C1)C(CN2C=NC=C2C[C@@H](C(=O)NCC3=CC(=C(C=C3)O)O)NC(=O)C4=CC(=O)C5=C(N4)C(=CC=C5)O)(C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C43H37N5O6/c49-36-20-19-28(21-39(36)52)24-45-41(53)34(47-42(54)35-23-38(51)33-17-10-18-37(50)40(33)46-35)22-32-25-44-27-48(32)26-43(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-21,23,25,27,34,49-50,52H,22,24,26H2,(H,45,53)(H,46,51)(H,47,54)/t34-/m0/s1
InChIKey
QOAJNVIHBYHRJG-UMSFTDKQSA-N
Compound name
N-[(2S)-1-[(3,4-dihydroxyphenyl)methylamino]-1-oxo-3-[3-(2,2,2-triphenylethyl)imidazol-4-yl]propan-2-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.2744 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.28168 253.4
[M+Na]+ 742.26362 252.0
[M-H]- 718.26712 263.5
[M+NH4]+ 737.30822 243.8
[M+K]+ 758.23756 246.2
[M+H-H2O]+ 702.27166 239.0
[M+HCOO]- 764.27260 262.0
[M+CH3COO]- 778.28825 253.8
[M+Na-2H]- 740.24907 254.6
[M]+ 719.27385 250.9
[M]- 719.27495 250.9
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.