CID 5479358

Chembl46114

Structural Information

Molecular Formula
C34H42N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)CO)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C34H42N2O6/c1-34(2,3)42-33(41)35-28(18-22-9-5-4-6-10-22)29(38)20-26(17-23-13-15-24(21-37)16-14-23)32(40)36-31-27-12-8-7-11-25(27)19-30(31)39/h4-16,26,28-31,37-39H,17-21H2,1-3H3,(H,35,41)(H,36,40)/t26-,28+,29+,30-,31+/m1/s1
InChIKey
VGMPZEPIRBEORD-RWUKFNQSSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(hydroxymethyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.30426 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.31154 238.6
[M+Na]+ 597.29348 235.0
[M-H]- 573.29698 243.1
[M+NH4]+ 592.33808 240.9
[M+K]+ 613.26742 232.5
[M+H-H2O]+ 557.30152 229.5
[M+HCOO]- 619.30246 248.6
[M+CH3COO]- 633.31811 255.5
[M+Na-2H]- 595.27893 233.2
[M]+ 574.30371 237.5
[M]- 574.30481 237.5
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.