PubChemLite - 186002-54-0 (C19H28N2O3S)

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C=C(C=C4)OC

InChI

InChI=1S/C19H28N2O3S/c1-3-25(22,23)21-9-4-5-15-13-20-10-8-14-11-16(24-2)6-7-17(14)19(20)12-18(15)21/h6-7,11,15,18-19H,3-5,8-10,12-13H2,1-2H3/t15-,18+,19+/m1/s1

InChIKey

UMGBFFAJXFXOIL-MNEFBYGVSA-N

Compound name

(8aR,12aS,13aS)-12-ethylsulfonyl-3-methoxy-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]+	365.18935	184.4
[M+Na]+	387.17129	195.4
[M+NH4]+	382.21589	192.7
[M+K]+	403.14523	186.6
[M-H]-	363.17479	185.9
[M+Na-2H]-	385.15674	186.1
[M]+	364.18152	186.8
[M]-	364.18262	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.18935

184.4

[M+Na]+

387.17129

195.4

[M+NH4]+

382.21589

192.7

[M+K]+

403.14523

186.6

[M-H]-

363.17479

185.9

[M+Na-2H]-

385.15674

186.1

[M]+

364.18152

186.8

[M]-

364.18262

186.8

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

186002-54-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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