CID 206566

28143-78-4

Structural Information

Molecular Formula
C27H35N3O4
SMILES
CC1CC(C(CN1C)(C)CN2CCCCC2)(C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C27H35N3O4/c1-21-18-27(23-10-6-4-7-11-23,34-25(31)22-12-14-24(15-13-22)30(32)33)26(2,19-28(21)3)20-29-16-8-5-9-17-29/h4,6-7,10-15,21H,5,8-9,16-20H2,1-3H3
InChIKey
KLXQEXJMHHWABV-UHFFFAOYSA-N
Compound name
[1,2,5-trimethyl-4-phenyl-5-(piperidin-1-ylmethyl)piperidin-4-yl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.26276 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.270036 215.9
[M+Na]+ 488.251978 216.0
[M-H]- 464.255484 223.5
[M+NH4]+ 483.296583 222.6
[M+K]+ 504.225918 207.9
[M+H-H2O]+ 448.260020 207.1
[M+HCOO]- 510.260961 227.2
[M+CH3COO]- 524.276611 228.8
[M+Na-2H]- 486.237426 216.2
[M]+ 465.26221142 208.5
[M]- 465.26330858 208.5
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.