CID 478369

N-[(1s,2s,3s,4s)-1-benzyl-2,3-dihydroxy-4-[[(2s,3r)-3-hydroxy-2-[(4-hydroxyquinoline-2-carbonyl)amino]butanoyl]amino]-5-phenyl-pentyl]-4-hydroxy-quinoline-2-carboxamide

Structural Information

Molecular Formula
C42H41N5O8
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)C5=CC(=O)C6=CC=CC=C6N5)O
InChI
InChI=1S/C42H41N5O8/c1-24(48)37(47-41(54)34-23-36(50)28-17-9-11-19-30(28)44-34)42(55)46-32(21-26-14-6-3-7-15-26)39(52)38(51)31(20-25-12-4-2-5-13-25)45-40(53)33-22-35(49)27-16-8-10-18-29(27)43-33/h2-19,22-24,31-32,37-39,48,51-52H,20-21H2,1H3,(H,43,49)(H,44,50)(H,45,53)(H,46,55)(H,47,54)/t24-,31+,32+,37+,38+,39+/m1/s1
InChIKey
WYYCHLWUZJANRT-IMTFNYSRSA-N
Compound name
N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S,3R)-3-hydroxy-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

743.29553 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.30281 246.3
[M+Na]+ 766.28475 253.1
[M-H]- 742.28825 248.8
[M+NH4]+ 761.32935 250.8
[M+K]+ 782.25869 242.1
[M+H-H2O]+ 726.29279 223.8
[M+HCOO]- 788.29373 252.1
[M+CH3COO]- 802.30938 255.4
[M+Na-2H]- 764.27020 270.8
[M]+ 743.29498 290.8
[M]- 743.29608 290.8
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.