CID 504834

(2s)-n-[(3,4-dihydroxyphenyl)methyl]-2-[(4,8-dihydroxyquinoline-2-carbonyl)amino]-n'-(2,2,2-triphenylethyl)pentanediamide

Structural Information

Molecular Formula
C42H38N4O7
SMILES
C1=CC=C(C=C1)C(CNC(=O)CC[C@@H](C(=O)NCC2=CC(=C(C=C2)O)O)NC(=O)C3=CC(=O)C4=C(N3)C(=CC=C4)O)(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C42H38N4O7/c47-34-21-19-27(23-37(34)50)25-43-40(52)32(46-41(53)33-24-36(49)31-17-10-18-35(48)39(31)45-33)20-22-38(51)44-26-42(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-19,21,23-24,32,47-48,50H,20,22,25-26H2,(H,43,52)(H,44,51)(H,45,49)(H,46,53)/t32-/m0/s1
InChIKey
YIEIGDWRLTVDDX-YTTGMZPUSA-N
Compound name
(2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-(2,2,2-triphenylethyl)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.27405 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.28133 254.7
[M+Na]+ 733.26327 250.5
[M-H]- 709.26677 262.2
[M+NH4]+ 728.30787 245.7
[M+K]+ 749.23721 247.1
[M+H-H2O]+ 693.27131 240.6
[M+HCOO]- 755.27225 263.6
[M+CH3COO]- 769.28790 280.3
[M+Na-2H]- 731.24872 256.1
[M]+ 710.27350 250.5
[M]- 710.27460 250.5
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.