CID 468421

(2s)-n-[(1s,2r)-1-benzyl-3-[[(1s)-1-benzyl-2-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-2-oxo-ethyl]amino]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C42H44N6O6
SMILES
C1[C@H]([C@H](C2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC[C@H]([C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)N)NC(=O)C5=NC6=CC=CC=C6C=C5)O)O
InChI
InChI=1S/C42H44N6O6/c43-38(51)24-35(47-40(52)32-20-19-28-15-8-10-18-31(28)45-32)42(54)46-33(21-26-11-3-1-4-12-26)37(50)25-44-34(22-27-13-5-2-6-14-27)41(53)48-39-30-17-9-7-16-29(30)23-36(39)49/h1-20,33-37,39,44,49-50H,21-25H2,(H2,43,51)(H,46,54)(H,47,52)(H,48,53)/t33-,34-,35-,36+,37+,39-/m0/s1
InChIKey
CBXFHPCTSWVLQQ-DSRFHYBVSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[[(2S)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

728.3322 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.33948 256.7
[M+Na]+ 751.32142 263.0
[M-H]- 727.32492 259.7
[M+NH4]+ 746.36602 261.6
[M+K]+ 767.29536 259.5
[M+H-H2O]+ 711.32946 234.2
[M+HCOO]- 773.33040 262.4
[M+CH3COO]- 787.34605 293.2
[M+Na-2H]- 749.30687 283.1
[M]+ 728.33165 300.8
[M]- 728.33275 300.8
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.