CID 5479363

Bdbm1053

Structural Information

Molecular Formula
C38H50N2O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)CCC(OC)OC)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C38H50N2O7/c1-38(2,3)47-37(44)39-31(22-26-11-7-6-8-12-26)32(41)24-29(21-27-17-15-25(16-18-27)19-20-34(45-4)46-5)36(43)40-35-30-14-10-9-13-28(30)23-33(35)42/h6-18,29,31-35,41-42H,19-24H2,1-5H3,(H,39,44)(H,40,43)/t29-,31+,32+,33-,35+/m1/s1
InChIKey
MGHDILCKBXOROX-DMTSBHICSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[[4-(3,3-dimethoxypropyl)phenyl]methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.3618 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.36908 257.4
[M+Na]+ 669.35102 251.7
[M-H]- 645.35452 262.4
[M+NH4]+ 664.39562 257.1
[M+K]+ 685.32496 251.0
[M+H-H2O]+ 629.35906 247.5
[M+HCOO]- 691.36000 266.6
[M+CH3COO]- 705.37565 271.4
[M+Na-2H]- 667.33647 249.9
[M]+ 646.36125 260.0
[M]- 646.36235 260.0
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.