PubChemLite - G-36 (C22H22BrNO2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2C=CC3)C4=CC5=C(C=C4Br)OCO5

InChI

InChI=1S/C22H22BrNO2/c1-12(2)13-6-7-19-16(8-13)14-4-3-5-15(14)22(24-19)17-9-20-21(10-18(17)23)26-11-25-20/h3-4,6-10,12,14-15,22,24H,5,11H2,1-2H3/t14-,15+,22-/m1/s1

InChIKey

QTOCPACSSHFGOY-ZCCHDVMBSA-N

Compound name

(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

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]+	412.09068	195.6
[M+Na]+	434.07262	199.5
[M+NH4]+	429.11722	201.1
[M+K]+	450.04656	200.9
[M-H]-	410.07612	200.4
[M+Na-2H]-	432.05807	194.4
[M]+	411.08285	196.5
[M]-	411.08395	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.09068

195.6

[M+Na]+

434.07262

199.5

[M+NH4]+

429.11722

201.1

[M+K]+

450.04656

200.9

[M-H]-

410.07612

200.4

[M+Na-2H]-

432.05807

194.4

[M]+

411.08285

196.5

[M]-

411.08395

196.5

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

G-36

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe