PubChemLite - Nd1251 (C26H31N3O)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2CC[C@@H](C3=CC=CC(=C23)C1)N4CCC5(CC4)C(=O)NCN5C6=CC=CC=C6

InChI

InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m0/s1

InChIKey

JLFMYEAXZNPWBK-REWPJTCUSA-N

Compound name

8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	402.25398	201.3
[M+Na]+	424.23592	203.4
[M-H]-	400.23942	205.9
[M+NH4]+	419.28052	211.9
[M+K]+	440.20986	194.6
[M+H-H2O]+	384.24396	187.0
[M+HCOO]-	446.24490	205.9
[M+CH3COO]-	460.26055	205.9
[M+Na-2H]-	422.22137	198.6
[M]+	401.24615	188.9
[M]-	401.24725	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.25398

201.3

[M+Na]+

424.23592

203.4

[M-H]-

400.23942

205.9

[M+NH4]+

419.28052

211.9

[M+K]+

440.20986

194.6

[M+H-H2O]+

384.24396

187.0

[M+HCOO]-

446.24490

205.9

[M+CH3COO]-

460.26055

205.9

[M+Na-2H]-

422.22137

198.6

[M]+

401.24615

188.9

[M]-

401.24725

188.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nd1251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe