CID 214312

28060-46-0

Structural Information

Molecular Formula
C30H43N3O4
SMILES
CCCCN(CCCC)CC1(CN(C(CC1(C2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C)C)C
InChI
InChI=1S/C30H43N3O4/c1-6-8-19-32(20-9-7-2)23-29(4)22-31(5)24(3)21-30(29,26-13-11-10-12-14-26)37-28(34)25-15-17-27(18-16-25)33(35)36/h10-18,24H,6-9,19-23H2,1-5H3
InChIKey
UWDMTCAXHHHFSS-UHFFFAOYSA-N
Compound name
[5-[(dibutylamino)methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.32535 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.33263 228.5
[M+Na]+ 532.31457 228.7
[M-H]- 508.31807 235.8
[M+NH4]+ 527.35917 236.1
[M+K]+ 548.28851 221.5
[M+H-H2O]+ 492.32261 221.6
[M+HCOO]- 554.32355 244.8
[M+CH3COO]- 568.33920 245.4
[M+Na-2H]- 530.30002 228.1
[M]+ 509.32480 229.3
[M]- 509.32590 229.3
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.