CID 478373

(2r)-2-((2s)thiolan-2-yl)-n-[(1s,2s,3s,4s)-2,3-dihydroxy-5-phenyl-1-benzyl-4-(2-phenoxyacetylamino)pentyl]-2-[(4-hydroxy(2-quinolyl))carbonylamino]acetamide

Structural Information

Molecular Formula
C42H44N4O7S
SMILES
C1CC(SC1)[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H]([C@H]([C@H](CC3=CC=CC=C3)NC(=O)COC4=CC=CC=C4)O)O)NC(=O)C5=CC(=O)C6=CC=CC=C6N5
InChI
InChI=1S/C42H44N4O7S/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/h1-11,13-20,25,32-33,36,38-40,49-50H,12,21-24,26H2,(H,43,47)(H,44,48)(H,45,52)(H,46,51)/t32-,33-,36?,38-,39-,40-/m0/s1
InChIKey
UUDNSDGOGSJCMF-UVBDYHRMSA-N
Compound name
N-[(1R)-2-[[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-phenoxyacetyl)amino]-1,6-diphenylhexan-2-yl]amino]-2-oxo-1-(thiolan-2-yl)ethyl]-4-oxo-1H-quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

748.2931 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.30038 251.8
[M+Na]+ 771.28232 242.1
[M-H]- 747.28582 258.8
[M+NH4]+ 766.32692 243.6
[M+K]+ 787.25626 240.9
[M+H-H2O]+ 731.29036 241.4
[M+HCOO]- 793.29130 254.6
[M+CH3COO]- 807.30695 283.5
[M+Na-2H]- 769.26777 248.3
[M]+ 748.29255 248.0
[M]- 748.29365 248.0
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.