PubChemLite - Clopiamine c (C26H33N3O5)

Structural Information

Molecular Formula

SMILES

CC1(CC(=O)C2=C(C=CC3=C2N1C(=O)[C@]34C[C@@]5(CN6CCC[C@H]6C[C@@H]5C4(C)C)[N+](=O)[O-])OC)C

InChI

InChI=1S/C26H33N3O5/c1-23(2)12-17(30)20-18(34-5)9-8-16-21(20)28(23)22(31)26(16)13-25(29(32)33)14-27-10-6-7-15(27)11-19(25)24(26,3)4/h8-9,15,19H,6-7,10-14H2,1-5H3/t15-,19+,25-,26-/m0/s1

InChIKey

LUESCPPTDJZZQN-GYVBHNQKSA-N

Compound name

(5aR,7S,8aR,9aS)-7'-methoxy-8,8,11',11'-tetramethyl-5a-nitrospiro[1,2,3,5,6,8a,9,9a-octahydrocyclopenta[f]indolizine-7,3'-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene]-2',9'-dione

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]+	468.24931	209.0
[M+Na]+	490.23125	215.8
[M-H]-	466.23475	214.2
[M+NH4]+	485.27585	230.6
[M+K]+	506.20519	205.8
[M+H-H2O]+	450.23929	205.9
[M+HCOO]-	512.24023	216.9
[M+CH3COO]-	526.25588	232.5
[M+Na-2H]-	488.21670	209.7
[M]+	467.24148	207.5
[M]-	467.24258	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.24931

209.0

[M+Na]+

490.23125

215.8

[M-H]-

466.23475

214.2

[M+NH4]+

485.27585

230.6

[M+K]+

506.20519

205.8

[M+H-H2O]+

450.23929

205.9

[M+HCOO]-

512.24023

216.9

[M+CH3COO]-

526.25588

232.5

[M+Na-2H]-

488.21670

209.7

[M]+

467.24148

207.5

[M]-

467.24258

207.5

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

Clopiamine c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe