CID 504850

Uyfjovbkhrxfrw-yttgmzpusa-n

Structural Information

Molecular Formula
C42H38N4O7
SMILES
COC1=CC(=C(C=C1)OC)NC(=O)[C@H](CCC(=O)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C5=CC(=O)C6=C(N5)C(=CC=C6)O
InChI
InChI=1S/C42H38N4O7/c1-52-30-21-23-37(53-2)33(25-30)45-40(50)32(44-41(51)34-26-36(48)31-19-12-20-35(47)39(31)43-34)22-24-38(49)46-42(27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29/h3-21,23,25-26,32,47H,22,24H2,1-2H3,(H,43,48)(H,44,51)(H,45,50)(H,46,49)/t32-/m0/s1
InChIKey
UYFJOVBKHRXFRW-YTTGMZPUSA-N
Compound name
(2S)-N-(2,5-dimethoxyphenyl)-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-tritylpentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

710.27405 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.28133 258.6
[M+Na]+ 733.26327 255.2
[M-H]- 709.26677 268.4
[M+NH4]+ 728.30787 250.7
[M+K]+ 749.23721 252.6
[M+H-H2O]+ 693.27131 243.4
[M+HCOO]- 755.27225 270.1
[M+CH3COO]- 769.28790 283.3
[M+Na-2H]- 731.24872 260.2
[M]+ 710.27350 257.3
[M]- 710.27460 257.3
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.