PubChemLite - Avarone b (C21H28O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=O)C(=O)C=C3O)O)CCC=C2C)C

InChI

InChI=1S/C21H28O4/c1-12-6-5-7-17-20(12,3)9-8-13(2)21(17,4)11-14-15(22)10-16(23)19(25)18(14)24/h6,10,13,17,22,24H,5,7-9,11H2,1-4H3/t13-,17+,20+,21+/m0/s1

InChIKey

LPYFOOZYKZBULV-NUATZEMDSA-N

Compound name

4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,5-dihydroxycyclohexa-3,5-diene-1,2-dione

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]+	345.20604	180.2
[M+Na]+	367.18798	188.0
[M-H]-	343.19148	185.1
[M+NH4]+	362.23258	198.0
[M+K]+	383.16192	183.4
[M+H-H2O]+	327.19602	174.4
[M+HCOO]-	389.19696	192.6
[M+CH3COO]-	403.21261	212.4
[M+Na-2H]-	365.17343	180.2
[M]+	344.19821	177.8
[M]-	344.19931	177.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.20604

180.2

[M+Na]+

367.18798

188.0

[M-H]-

343.19148

185.1

[M+NH4]+

362.23258

198.0

[M+K]+

383.16192

183.4

[M+H-H2O]+

327.19602

174.4

[M+HCOO]-

389.19696

192.6

[M+CH3COO]-

403.21261

212.4

[M+Na-2H]-

365.17343

180.2

[M]+

344.19821

177.8

[M]-

344.19931

177.8

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

Avarone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe