CID 478368

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

Structural Information

Molecular Formula
C43H43N5O7
SMILES
CC(C)[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)C5=CC(=O)C6=CC=CC=C6N5
InChI
InChI=1S/C43H43N5O7/c1-25(2)38(48-42(54)35-24-37(50)29-18-10-12-20-31(29)45-35)43(55)47-33(22-27-15-7-4-8-16-27)40(52)39(51)32(21-26-13-5-3-6-14-26)46-41(53)34-23-36(49)28-17-9-11-19-30(28)44-34/h3-20,23-25,32-33,38-40,51-52H,21-22H2,1-2H3,(H,44,49)(H,45,50)(H,46,53)(H,47,55)(H,48,54)/t32-,33-,38-,39-,40-/m0/s1
InChIKey
XEFDEEWFMBCBEJ-CAVRHRNCSA-N
Compound name
N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

741.3162 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.32348 248.0
[M+Na]+ 764.30542 255.3
[M-H]- 740.30892 250.8
[M+NH4]+ 759.35002 252.8
[M+K]+ 780.27936 243.5
[M+H-H2O]+ 724.31346 242.2
[M+HCOO]- 786.31440 254.0
[M+CH3COO]- 800.33005 288.6
[M+Na-2H]- 762.29087 272.7
[M]+ 741.31565 294.0
[M]- 741.31675 294.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.