PubChemLite - 58323-08-3 (C22H33N3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)O[C@H]3[C@@]2(CCC(=O)[C@H]3NC(=O)CCN(C)CCN(C)C)C

InChI

InChI=1S/C22H33N3O3/c1-15-6-7-18-16(14-15)22(2)10-8-17(26)20(21(22)28-18)23-19(27)9-11-25(5)13-12-24(3)4/h6-7,14,20-21H,8-13H2,1-5H3,(H,23,27)/t20-,21-,22-/m1/s1

InChIKey

VLXYACFETPOARH-YPAWHYETSA-N

Compound name

N-[(4S,4aS,9bR)-8,9b-dimethyl-3-oxo-1,2,4,4a-tetrahydrodibenzofuran-4-yl]-3-[2-(dimethylamino)ethyl-methylamino]propanamide

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]+	388.25948	196.1
[M+Na]+	410.24142	199.7
[M-H]-	386.24492	203.3
[M+NH4]+	405.28602	212.6
[M+K]+	426.21536	199.0
[M+H-H2O]+	370.24946	188.9
[M+HCOO]-	432.25040	214.9
[M+CH3COO]-	446.26605	237.4
[M+Na-2H]-	408.22687	196.4
[M]+	387.25165	199.3
[M]-	387.25275	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.25948

196.1

[M+Na]+

410.24142

199.7

[M-H]-

386.24492

203.3

[M+NH4]+

405.28602

212.6

[M+K]+

426.21536

199.0

[M+H-H2O]+

370.24946

188.9

[M+HCOO]-

432.25040

214.9

[M+CH3COO]-

446.26605

237.4

[M+Na-2H]-

408.22687

196.4

[M]+

387.25165

199.3

[M]-

387.25275

199.3

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

58323-08-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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