CID 202675

Brn 2785577

Structural Information

Molecular Formula
C24H36N2O4
SMILES
CC(C)N(CC1C2CCC(C1OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])(C2(C)C)C)C(C)C
InChI
InChI=1S/C24H36N2O4/c1-15(2)25(16(3)4)14-19-20-12-13-24(7,23(20,5)6)21(19)30-22(27)17-8-10-18(11-9-17)26(28)29/h8-11,15-16,19-21H,12-14H2,1-7H3
InChIKey
PRPXHMPOKLMIEX-UHFFFAOYSA-N
Compound name
[3-[[di(propan-2-yl)amino]methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.26752 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.27480 203.6
[M+Na]+ 439.25674 206.2
[M-H]- 415.26024 210.0
[M+NH4]+ 434.30134 222.3
[M+K]+ 455.23068 200.7
[M+H-H2O]+ 399.26478 203.6
[M+HCOO]- 461.26572 221.0
[M+CH3COO]- 475.28137 229.4
[M+Na-2H]- 437.24219 201.6
[M]+ 416.26697 205.5
[M]- 416.26807 205.5
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.