CID 478372

N-{(1s,2s,3s,4s)-2,3-dihydroxy-4-[(4-hydroxy(2-quinolyl))carbonylamino]-5-phenyl-1-benzylpentyl}(2s,3s)-3-hydroxy-2-(phenoxycarbonylamino)butanamide

Structural Information

Molecular Formula
C39H40N4O8
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)C3=CC(=O)C4=CC=CC=C4N3)O)O)NC(=O)OC5=CC=CC=C5)O
InChI
InChI=1S/C39H40N4O8/c1-24(44)34(43-39(50)51-27-17-9-4-10-18-27)38(49)42-31(22-26-15-7-3-8-16-26)36(47)35(46)30(21-25-13-5-2-6-14-25)41-37(48)32-23-33(45)28-19-11-12-20-29(28)40-32/h2-20,23-24,30-31,34-36,44,46-47H,21-22H2,1H3,(H,40,45)(H,41,48)(H,42,49)(H,43,50)/t24-,30+,31+,34+,35+,36+/m1/s1
InChIKey
MSPVBURIZWDQMY-QPAUCLPZSA-N
Compound name
phenyl N-[(2S,3R)-1-[[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(4-oxo-1H-quinoline-2-carbonyl)amino]-1,6-diphenylhexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

692.2846 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.29188 247.2
[M+Na]+ 715.27382 239.0
[M-H]- 691.27732 251.1
[M+NH4]+ 710.31842 238.5
[M+K]+ 731.24776 239.5
[M+H-H2O]+ 675.28186 235.0
[M+HCOO]- 737.28280 253.7
[M+CH3COO]- 751.29845 277.3
[M+Na-2H]- 713.25927 272.7
[M]+ 692.28405 243.0
[M]- 692.28515 243.0
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.