PubChemLite - Delequamine (C18H26N2O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)[C@@H]3C[C@H]4[C@H](CCCN4S(=O)(=O)C)CN3CC2

InChI

InChI=1S/C18H26N2O3S/c1-23-15-5-6-16-13(10-15)7-9-19-12-14-4-3-8-20(24(2,21)22)17(14)11-18(16)19/h5-6,10,14,17-18H,3-4,7-9,11-12H2,1-2H3/t14-,17+,18+/m1/s1

InChIKey

JKDBLHWERQWYKF-JLSDUUJJSA-N

Compound name

(8aR,12aS,13aS)-3-methoxy-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

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]+	351.17368	180.1
[M+Na]+	373.15562	185.4
[M-H]-	349.15912	181.4
[M+NH4]+	368.20022	193.8
[M+K]+	389.12956	180.9
[M+H-H2O]+	333.16366	171.9
[M+HCOO]-	395.16460	183.9
[M+CH3COO]-	409.18025	187.9
[M+Na-2H]-	371.14107	183.4
[M]+	350.16585	178.3
[M]-	350.16695	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.17368

180.1

[M+Na]+

373.15562

185.4

[M-H]-

349.15912

181.4

[M+NH4]+

368.20022

193.8

[M+K]+

389.12956

180.9

[M+H-H2O]+

333.16366

171.9

[M+HCOO]-

395.16460

183.9

[M+CH3COO]-

409.18025

187.9

[M+Na-2H]-

371.14107

183.4

[M]+

350.16585

178.3

[M]-

350.16695

178.3

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

Delequamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe