CID 468420

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

Structural Information

Molecular Formula
C32H39N5O5
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)N)O)O
InChI
InChI=1S/C32H39N5O5/c33-24(18-29(34)40)31(41)36-25(15-20-9-3-1-4-10-20)28(39)19-35-26(16-21-11-5-2-6-12-21)32(42)37-30-23-14-8-7-13-22(23)17-27(30)38/h1-14,24-28,30,35,38-39H,15-19,33H2,(H2,34,40)(H,36,41)(H,37,42)/t24-,25-,26-,27+,28+,30-/m0/s1
InChIKey
BPQXCHUOSLLJPB-LFUAHHFFSA-N
Compound name
(2S)-2-amino-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]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

573.2951 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.30238 230.2
[M+Na]+ 596.28432 224.0
[M-H]- 572.28782 234.8
[M+NH4]+ 591.32892 231.1
[M+K]+ 612.25826 222.7
[M+H-H2O]+ 556.29236 220.1
[M+HCOO]- 618.29330 244.0
[M+CH3COO]- 632.30895 266.1
[M+Na-2H]- 594.26977 224.4
[M]+ 573.29455 223.8
[M]- 573.29565 223.8
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.