PubChemLite - Sb-219825 (C25H35N3O2)

Structural Information

Molecular Formula

SMILES

CCN1CC[C@@]2(CC3=C(C[C@@H]2C1)C(=C(N3)C(=O)N(CC)CC)C)C4=CC(=CC=C4)O

InChI

InChI=1S/C25H35N3O2/c1-5-27-12-11-25(18-9-8-10-20(29)13-18)15-22-21(14-19(25)16-27)17(4)23(26-22)24(30)28(6-2)7-3/h8-10,13,19,26,29H,5-7,11-12,14-16H2,1-4H3/t19-,25-/m1/s1

InChIKey

LCXJNOQXEGZLDX-KBMIEXCESA-N

Compound name

(4aS,8aS)-N,N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide

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]+	410.28020	204.2
[M+Na]+	432.26214	208.1
[M-H]-	408.26564	207.4
[M+NH4]+	427.30674	216.9
[M+K]+	448.23608	202.2
[M+H-H2O]+	392.27018	194.9
[M+HCOO]-	454.27112	214.5
[M+CH3COO]-	468.28677	229.2
[M+Na-2H]-	430.24759	201.2
[M]+	409.27237	201.1
[M]-	409.27347	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.28020

204.2

[M+Na]+

432.26214

208.1

[M-H]-

408.26564

207.4

[M+NH4]+

427.30674

216.9

[M+K]+

448.23608

202.2

[M+H-H2O]+

392.27018

194.9

[M+HCOO]-

454.27112

214.5

[M+CH3COO]-

468.28677

229.2

[M+Na-2H]-

430.24759

201.2

[M]+

409.27237

201.1

[M]-

409.27347

201.1

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

Sb-219825

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe