CID 5479292

Chembl97253

Structural Information

Molecular Formula
C31H46N4O5
SMILES
CC(C)[C@@H](C(=O)NCCN)NC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C31H46N4O5/c1-21(2)27(29(38)33-17-16-32)35-28(37)24(18-22-12-8-6-9-13-22)20-26(36)25(19-23-14-10-7-11-15-23)34-30(39)40-31(3,4)5/h6-15,21,24-27,36H,16-20,32H2,1-5H3,(H,33,38)(H,34,39)(H,35,37)/t24-,25+,26+,27+/m1/s1
InChIKey
AGUKARWMWVIAHL-WKAQUBQDSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-(2-aminoethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.3468 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.35408 239.0
[M+Na]+ 577.33602 232.7
[M-H]- 553.33952 240.7
[M+NH4]+ 572.38062 239.8
[M+K]+ 593.30996 232.8
[M+H-H2O]+ 537.34406 228.8
[M+HCOO]- 599.34500 251.7
[M+CH3COO]- 613.36065 262.2
[M+Na-2H]- 575.32147 231.5
[M]+ 554.34625 237.4
[M]- 554.34735 237.4
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.