58323-01-6 (C21H28N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)O[C@H]3[C@@]2(CCC(=O)[C@H]3NC(=O)CCN4CCCC4)C

InChI

InChI=1S/C21H28N2O3/c1-14-5-6-17-15(13-14)21(2)9-7-16(24)19(20(21)26-17)22-18(25)8-12-23-10-3-4-11-23/h5-6,13,19-20H,3-4,7-12H2,1-2H3,(H,22,25)/t19-,20-,21-/m1/s1

InChIKey

OEPSBVJRHBUGJB-NJDAHSKKSA-N

Compound name

N-[(4S,4aS,9bR)-8,9b-dimethyl-3-oxo-1,2,4,4a-tetrahydrodibenzofuran-4-yl]-3-pyrrolidin-1-ylpropanamide

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]+	357.217276	186.7
[M+Na]+	379.199218	191.5
[M-H]-	355.202724	193.4
[M+NH4]+	374.243823	203.9
[M+K]+	395.173158	187.9
[M+H-H2O]+	339.207260	179.8
[M+HCOO]-	401.208201	201.1
[M+CH3COO]-	415.223851	196.0
[M+Na-2H]-	377.184666	185.0
[M]+	356.20945142	184.6
[M]-	356.21054858	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.217276

186.7

[M+Na]+

379.199218

191.5

[M-H]-

355.202724

193.4

[M+NH4]+

374.243823

203.9

[M+K]+

395.173158

187.9

[M+H-H2O]+

339.207260

179.8

[M+HCOO]-

401.208201

201.1

[M+CH3COO]-

415.223851

196.0

[M+Na-2H]-

377.184666

185.0

[M]+

356.20945142

184.6

[M]-

356.21054858

184.6

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

58323-01-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe