CID 5479374

Chembl47610

Structural Information

Molecular Formula
C36H42N4O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CCC2=NC3=CC=CC=C3N=C2)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C36H42N4O5/c1-36(2,3)45-35(44)39-30(19-23-11-5-4-6-12-23)31(41)21-25(17-18-26-22-37-28-15-9-10-16-29(28)38-26)34(43)40-33-27-14-8-7-13-24(27)20-32(33)42/h4-16,22,25,30-33,41-42H,17-21H2,1-3H3,(H,39,44)(H,40,43)/t25-,30+,31+,32-,33+/m1/s1
InChIKey
ZWXKJPWCTLAHDP-GMHIYEQCSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyl-7-quinoxalin-2-ylheptan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.3155 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.32278 243.7
[M+Na]+ 633.30472 240.6
[M-H]- 609.30822 247.9
[M+NH4]+ 628.34932 243.1
[M+K]+ 649.27866 237.0
[M+H-H2O]+ 593.31276 232.7
[M+HCOO]- 655.31370 251.2
[M+CH3COO]- 669.32935 263.8
[M+Na-2H]- 631.29017 241.5
[M]+ 610.31495 243.2
[M]- 610.31605 243.2
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.