CID 468418

(2s)-2-[[(2r,3s)-3-amino-2-hydroxy-4-phenyl-butyl]amino]-n-[(1s,2r)-2-hydroxyindan-1-yl]-3-phenyl-propanamide

Structural Information

Molecular Formula
C28H33N3O3
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)N)O)O
InChI
InChI=1S/C28H33N3O3/c29-23(15-19-9-3-1-4-10-19)26(33)18-30-24(16-20-11-5-2-6-12-20)28(34)31-27-22-14-8-7-13-21(22)17-25(27)32/h1-14,23-27,30,32-33H,15-18,29H2,(H,31,34)/t23-,24-,25+,26+,27-/m0/s1
InChIKey
ZXAYJXSTNXHBQI-KDDYYSGWSA-N
Compound name
(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.2522 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.25948 208.6
[M+Na]+ 482.24142 207.1
[M-H]- 458.24492 214.4
[M+NH4]+ 477.28602 215.8
[M+K]+ 498.21536 202.1
[M+H-H2O]+ 442.24946 199.1
[M+HCOO]- 504.25040 224.7
[M+CH3COO]- 518.26605 238.5
[M+Na-2H]- 480.22687 206.0
[M]+ 459.25165 203.3
[M]- 459.25275 203.3
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.