CID 5479294

Chembl95116

Structural Information

Molecular Formula
C36H54N4O7
SMILES
CC(C)[C@@H](C(=O)NCC(CN1CCOCC1)O)NC(=O)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C36H54N4O7/c1-25(2)32(34(44)37-23-29(41)24-40-16-18-46-19-17-40)39-33(43)28(20-26-12-8-6-9-13-26)22-31(42)30(21-27-14-10-7-11-15-27)38-35(45)47-36(3,4)5/h6-15,25,28-32,41-42H,16-24H2,1-5H3,(H,37,44)(H,38,45)(H,39,43)/t28-,29?,30+,31+,32+/m1/s1
InChIKey
BVKOLKJKMVRTSB-QUMXDLMTSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-1-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.39923 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.40651 255.2
[M+Na]+ 677.38845 244.5
[M-H]- 653.39195 257.0
[M+NH4]+ 672.43305 248.1
[M+K]+ 693.36239 246.8
[M+H-H2O]+ 637.39649 244.0
[M+HCOO]- 699.39743 258.8
[M+CH3COO]- 713.41308 275.0
[M+Na-2H]- 675.37390 247.1
[M]+ 654.39868 252.0
[M]- 654.39978 252.0
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.