CID 453011

Bdbm841

Structural Information

Molecular Formula
C34H41N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)C(=O)N)O
InChI
InChI=1S/C34H41N3O5/c1-34(2,3)42-33(41)36-28(19-23-14-8-5-9-15-23)29(38)21-25(18-22-12-6-4-7-13-22)32(40)37-30-26-17-11-10-16-24(26)20-27(30)31(35)39/h4-17,25,27-30,38H,18-21H2,1-3H3,(H2,35,39)(H,36,41)(H,37,40)/t25-,27-,28+,29+,30+/m1/s1
InChIKey
ROOKYLNNFCRHNK-WJBPYKOESA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(1R,2R)-2-carbamoyl-2,3-dihydro-1H-inden-1-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

571.3046 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.31188 238.2
[M+Na]+ 594.29382 234.0
[M-H]- 570.29732 244.5
[M+NH4]+ 589.33842 241.0
[M+K]+ 610.26776 231.9
[M+H-H2O]+ 554.30186 228.5
[M+HCOO]- 616.30280 250.6
[M+CH3COO]- 630.31845 261.1
[M+Na-2H]- 592.27927 232.7
[M]+ 571.30405 236.0
[M]- 571.30515 236.0
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.