CID 473594

Ro31-8344

Structural Information

Molecular Formula
C35H43N5O6
SMILES
CC(C)(C)NC(=O)[C@@H]1CC2=CC=CC=C2N1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C35H43N5O6/c1-35(2,3)39-33(44)29-19-25-16-10-11-17-28(25)40(29)21-30(41)26(18-23-12-6-4-7-13-23)37-32(43)27(20-31(36)42)38-34(45)46-22-24-14-8-5-9-15-24/h4-17,26-27,29-30,41H,18-22H2,1-3H3,(H2,36,42)(H,37,43)(H,38,45)(H,39,44)/t26-,27-,29-,30+/m0/s1
InChIKey
MXCOYRUYDHQOKZ-ZSEJKAPFSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-2,3-dihydroindol-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

629.32135 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.32863 245.5
[M+Na]+ 652.31057 239.4
[M-H]- 628.31407 250.6
[M+NH4]+ 647.35517 244.1
[M+K]+ 668.28451 239.1
[M+H-H2O]+ 612.31861 235.1
[M+HCOO]- 674.31955 256.9
[M+CH3COO]- 688.33520 273.7
[M+Na-2H]- 650.29602 241.1
[M]+ 629.32080 243.6
[M]- 629.32190 243.6
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.