CID 474844

N-[(1s)-2-[[(1s,2s,3s,4s)-1-benzyl-2,3-dihydroxy-4-[(2-phenoxyacetyl)amino]-5-phenyl-pentyl]amino]-2-oxo-1-(2-thienyl)ethyl]-4-hydroxy-quinoline-2-carboxamide

Structural Information

Molecular Formula
C42H40N4O7S
SMILES
C1=CC=C(C=C1)C[C@@H]([C@@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C3=CC=CS3)NC(=O)C4=CC(=O)C5=CC=CC=C5N4)O)O)NC(=O)COC6=CC=CC=C6
InChI
InChI=1S/C42H40N4O7S/c47-35-25-34(43-31-20-11-10-19-30(31)35)41(51)46-38(36-21-12-22-54-36)42(52)45-33(24-28-15-6-2-7-16-28)40(50)39(49)32(23-27-13-4-1-5-14-27)44-37(48)26-53-29-17-8-3-9-18-29/h1-22,25,32-33,38-40,49-50H,23-24,26H2,(H,43,47)(H,44,48)(H,45,52)(H,46,51)/t32-,33-,38+,39-,40-/m0/s1
InChIKey
CZUNKINYMKCRPW-LWXAQHTRSA-N
Compound name
N-[(1S)-2-[[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-phenoxyacetyl)amino]-1,6-diphenylhexan-2-yl]amino]-2-oxo-1-thiophen-2-ylethyl]-4-oxo-1H-quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.2618 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.26908 253.9
[M+Na]+ 767.25102 246.8
[M-H]- 743.25452 262.3
[M+NH4]+ 762.29562 246.1
[M+K]+ 783.22496 245.2
[M+H-H2O]+ 727.25906 243.0
[M+HCOO]- 789.26000 260.5
[M+CH3COO]- 803.27565 281.9
[M+Na-2H]- 765.23647 252.5
[M]+ 744.26125 253.7
[M]- 744.26235 253.7
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.