CID 460473

Chembl141252

Structural Information

Molecular Formula
C30H46N4O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)CN)O)O
InChI
InChI=1S/C30H46N4O6/c1-29(2,3)39-27(37)33-23(16-21-12-8-6-9-13-21)25(35)18-32-19-26(36)24(17-22-14-10-7-11-15-22)34-28(38)40-30(4,5)20-31/h6-15,23-26,32,35-36H,16-20,31H2,1-5H3,(H,33,37)(H,34,38)/t23-,24-,25+,26+/m0/s1
InChIKey
PENDNMDKPGNIQG-QEGGNFSNSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[(1-amino-2-methylpropan-2-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.34174 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.34902 234.1
[M+Na]+ 581.33096 228.0
[M-H]- 557.33446 234.7
[M+NH4]+ 576.37556 234.3
[M+K]+ 597.30490 228.6
[M+H-H2O]+ 541.33900 224.3
[M+HCOO]- 603.33994 246.0
[M+CH3COO]- 617.35559 258.9
[M+Na-2H]- 579.31641 231.0
[M]+ 558.34119 233.0
[M]- 558.34229 233.0
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.