PubChemLite - Brn 2789686 (C31H43NO3)

Structural Information

Molecular Formula

SMILES

CC(C)N(CC1C2CCC(C1OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)(C2(C)C)C)C(C)C

InChI

InChI=1S/C31H43NO3/c1-21(2)32(22(3)4)20-25-26-18-19-30(7,29(26,5)6)27(25)35-28(33)31(34,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,21-22,25-27,34H,18-20H2,1-7H3

InChIKey

SCSXAYDBQQVIHA-UHFFFAOYSA-N

Compound name

[3-[[di(propan-2-yl)amino]methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-diphenylacetate

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]+	478.33156	222.8
[M+Na]+	500.31350	224.5
[M-H]-	476.31700	230.7
[M+NH4]+	495.35810	238.8
[M+K]+	516.28744	221.3
[M+H-H2O]+	460.32154	216.7
[M+HCOO]-	522.32248	235.5
[M+CH3COO]-	536.33813	243.5
[M+Na-2H]-	498.29895	218.2
[M]+	477.32373	224.9
[M]-	477.32483	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.33156

222.8

[M+Na]+

500.31350

224.5

[M-H]-

476.31700

230.7

[M+NH4]+

495.35810

238.8

[M+K]+

516.28744

221.3

[M+H-H2O]+

460.32154

216.7

[M+HCOO]-

522.32248

235.5

[M+CH3COO]-

536.33813

243.5

[M+Na-2H]-

498.29895

218.2

[M]+

477.32373

224.9

[M]-

477.32483

224.9

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

Brn 2789686

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe