Brn 3170020 (C21H28O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C(C1CCO2)CCC4=C3C=CC(=C4)OC(C)(C)C(=O)O

InChI

InChI=1S/C21H28O4/c1-20(2,19(22)23)25-14-5-7-15-13(12-14)4-6-17-16(15)8-10-21(3)18(17)9-11-24-21/h5,7,12,16-18H,4,6,8-11H2,1-3H3,(H,22,23)/t16?,17?,18?,21-/m0/s1

InChIKey

OSSPFHPOWGXPTG-XPGIBRRYSA-N

Compound name

2-[[(11aS)-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-7-yl]oxy]-2-methylpropanoic acid

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]+	345.206036	183.0
[M+Na]+	367.187978	187.4
[M-H]-	343.191484	186.8
[M+NH4]+	362.232583	200.8
[M+K]+	383.161918	184.5
[M+H-H2O]+	327.196020	177.3
[M+HCOO]-	389.196961	191.8
[M+CH3COO]-	403.212611	211.6
[M+Na-2H]-	365.173426	185.7
[M]+	344.19821142	181.0
[M]-	344.19930858	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.206036

183.0

[M+Na]+

367.187978

187.4

[M-H]-

343.191484

186.8

[M+NH4]+

362.232583

200.8

[M+K]+

383.161918

184.5

[M+H-H2O]+

327.196020

177.3

[M+HCOO]-

389.196961

191.8

[M+CH3COO]-

403.212611

211.6

[M+Na-2H]-

365.173426

185.7

[M]+

344.19821142

181.0

[M]-

344.19930858

181.0

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

Brn 3170020

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe