CID 5479293

Chembl98229

Structural Information

Molecular Formula
C36H56N4O6
SMILES
CCN(CC)CC(CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C36H56N4O6/c1-8-40(9-2)24-29(41)23-37-34(44)32(25(3)4)39-33(43)28(20-26-16-12-10-13-17-26)22-31(42)30(21-27-18-14-11-15-19-27)38-35(45)46-36(5,6)7/h10-19,25,28-32,41-42H,8-9,20-24H2,1-7H3,(H,37,44)(H,38,45)(H,39,43)/t28-,29?,30+,31+,32+/m1/s1
InChIKey
HEQCBNOTEVVFJE-QUMXDLMTSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[[3-(diethylamino)-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.42 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.42728 260.3
[M+Na]+ 663.40922 251.2
[M-H]- 639.41272 245.1
[M+NH4]+ 658.45382 246.2
[M+K]+ 679.38316 253.3
[M+H-H2O]+ 623.41726 249.8
[M+HCOO]- 685.41820 225.1
[M+CH3COO]- 699.43385 279.9
[M+Na-2H]- 661.39467 250.1
[M]+ 640.41945 227.2
[M]- 640.42055 227.2
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.