CID 5479354

Chembl47465

Structural Information

Molecular Formula
C34H42N2O6S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)S(=O)C)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C34H42N2O6S/c1-34(2,3)42-33(40)35-28(19-22-10-6-5-7-11-22)29(37)21-25(18-23-14-16-26(17-15-23)43(4)41)32(39)36-31-27-13-9-8-12-24(27)20-30(31)38/h5-17,25,28-31,37-38H,18-21H2,1-4H3,(H,35,40)(H,36,39)/t25-,28+,29+,30-,31+,43?/m1/s1
InChIKey
SWJSIAZKWPALMA-JBJNICSNSA-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-methylsulfinylphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

606.27637 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.28365 244.5
[M+Na]+ 629.26559 241.0
[M-H]- 605.26909 249.8
[M+NH4]+ 624.31019 246.6
[M+K]+ 645.23953 238.6
[M+H-H2O]+ 589.27363 236.2
[M+HCOO]- 651.27457 250.3
[M+CH3COO]- 665.29022 260.8
[M+Na-2H]- 627.25104 238.7
[M]+ 606.27582 246.6
[M]- 606.27692 246.6
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.