CID 120696

Hc 5502

Structural Information

Molecular Formula
C29H33N2O4
SMILES
C1COCC[N+]1(CCCC(CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=CC=C4
InChI
InChI=1S/C29H33N2O4/c32-29(26-13-15-28(16-14-26)30(33)34)27(22-24-8-3-1-4-9-24)12-7-17-31(18-20-35-21-19-31)23-25-10-5-2-6-11-25/h1-6,8-11,13-16,27H,7,12,17-23H2/q+1
InChIKey
OHNGDMPWOCILLK-UHFFFAOYSA-N
Compound name
2-benzyl-5-(4-benzylmorpholin-4-ium-4-yl)-1-(4-nitrophenyl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.24402 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.25130 223.2
[M+Na]+ 496.23324 220.8
[M-H]- 472.23674 231.8
[M+NH4]+ 491.27784 226.4
[M+K]+ 512.20718 206.9
[M+H-H2O]+ 456.24128 216.5
[M+HCOO]- 518.24222 236.3
[M+CH3COO]- 532.25787 222.8
[M+Na-2H]- 494.21869 226.5
[M]+ 473.24347 216.6
[M]- 473.24457 216.6
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.