CID 3005533

Schembl29465909

Structural Information

Molecular Formula
C48H52N6O7
SMILES
CC(C)[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C(C)C)NC(=O)C3=CC(=O)C4=CC=CC=C4N3)O)NC(=O)C5=CC(=O)C6=CC=CC=C6N5
InChI
InChI=1S/C48H52N6O7/c1-28(2)43(53-45(58)38-26-40(55)33-19-11-13-21-35(33)50-38)47(60)49-32(23-30-15-7-5-8-16-30)25-42(57)37(24-31-17-9-6-10-18-31)52-48(61)44(29(3)4)54-46(59)39-27-41(56)34-20-12-14-22-36(34)51-39/h5-22,26-29,32,37,42-44,57H,23-25H2,1-4H3,(H,49,60)(H,50,55)(H,51,56)(H,52,61)(H,53,58)(H,54,59)/t32-,37-,42+,43+,44+/m0/s1
InChIKey
JFSOOXHFJZSHKQ-KTYMBDTLSA-N
Compound name
N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

50
Patents

824.3898 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.39708 265.2
[M+Na]+ 847.37902 271.7
[M-H]- 823.38252 269.5
[M+NH4]+ 842.42362 270.2
[M+K]+ 863.35296 259.6
[M+H-H2O]+ 807.38706 241.8
[M+HCOO]- 869.38800 271.0
[M+CH3COO]- 883.40365 273.9
[M+Na-2H]- 845.36447 293.3
[M]+ 824.38925 316.0
[M]- 824.39035 316.0
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

patents stripe