CID 74044491

Ns00116990

Structural Information

Molecular Formula
C36H47N5O5
SMILES
CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=C[N+](=CC=C5)[O-]
InChI
InChI=1S/C36H47N5O5/c1-36(2,3)38-35(45)31-24-39(21-26-12-9-15-41(46)22-26)16-17-40(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)37-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,22,28-29,31-33,42-43H,16-21,23-24H2,1-3H3,(H,37,44)(H,38,45)
InChIKey
COILGLLTSZXSAH-UHFFFAOYSA-N
Compound name
1-[4-benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-oxopentyl]-N-tert-butyl-4-[(1-oxidopyridin-1-ium-3-yl)methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.3577 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.36498 246.6
[M+Na]+ 652.34692 240.6
[M-H]- 628.35042 250.1
[M+NH4]+ 647.39152 241.7
[M+K]+ 668.32086 230.9
[M+H-H2O]+ 612.35496 238.7
[M+HCOO]- 674.35590 250.0
[M+CH3COO]- 688.37155 257.1
[M+Na-2H]- 650.33237 244.1
[M]+ 629.35715 238.3
[M]- 629.35825 238.3
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.