CID 478371

N-[(1s,2r)-1-[[(1s,2s,3s,4s)-1-benzyl-2,3-dihydroxy-4-[(2-phenoxyacetyl)amino]-5-phenyl-pentyl]carbamoyl]-2-hydroxy-propyl]-4-hydroxy-quinoline-2-carboxamide

Structural Information

Molecular Formula
C40H42N4O8
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)COC3=CC=CC=C3)O)O)NC(=O)C4=CC(=O)C5=CC=CC=C5N4)O
InChI
InChI=1S/C40H42N4O8/c1-25(45)36(44-39(50)33-23-34(46)29-19-11-12-20-30(29)41-33)40(51)43-32(22-27-15-7-3-8-16-27)38(49)37(48)31(21-26-13-5-2-6-14-26)42-35(47)24-52-28-17-9-4-10-18-28/h2-20,23,25,31-32,36-38,45,48-49H,21-22,24H2,1H3,(H,41,46)(H,42,47)(H,43,51)(H,44,50)/t25-,31+,32+,36+,37+,38+/m1/s1
InChIKey
NVWYSBOTLIXAEG-CNEITIKWSA-N
Compound name
N-[(2S,3R)-1-[[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-phenoxyacetyl)amino]-1,6-diphenylhexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

706.3003 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.30758 250.5
[M+Na]+ 729.28952 241.7
[M-H]- 705.29302 254.1
[M+NH4]+ 724.33412 241.1
[M+K]+ 745.26346 242.1
[M+H-H2O]+ 689.29756 238.0
[M+HCOO]- 751.29850 256.6
[M+CH3COO]- 765.31415 280.4
[M+Na-2H]- 727.27497 275.6
[M]+ 706.29975 246.5
[M]- 706.30085 246.5
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.