CID 25021165

1101854-58-3

Structural Information

Molecular Formula
C27H24N2O9
SMILES
C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)(C4=CC5=C(C=C4)OCO5)O)C(=O)OC6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C27H24N2O9/c30-26(38-21-5-3-20(4-6-21)29(32)33)28-11-9-17(10-12-28)27(31,18-1-7-22-24(13-18)36-15-34-22)19-2-8-23-25(14-19)37-16-35-23/h1-8,13-14,17,31H,9-12,15-16H2
InChIKey
SEGYOKHGGFKMCX-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

209
References

142
Patents

520.1482 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.15548 211.8
[M+Na]+ 543.13742 223.0
[M+NH4]+ 538.18202 216.4
[M+K]+ 559.11136 226.6
[M-H]- 519.14092 222.5
[M+Na-2H]- 541.12287 214.4
[M]+ 520.14765 216.2
[M]- 520.14875 216.2
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

patents stripe