PubChemLite - Avarone a (C21H28O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=CC(=O)C=C(C3=O)O)CCC=C2C)C

InChI

InChI=1S/C21H28O3/c1-13-6-5-7-18-20(13,3)9-8-14(2)21(18,4)12-15-10-16(22)11-17(23)19(15)24/h6,10-11,14,18,23H,5,7-9,12H2,1-4H3/t14-,18+,20+,21+/m0/s1

InChIKey

RQEBMLJSOUMSIH-FEHMIHBQSA-N

Compound name

2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxycyclohexa-2,5-diene-1,4-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]+	329.21114	177.3
[M+Na]+	351.19308	184.7
[M-H]-	327.19658	183.2
[M+NH4]+	346.23768	196.2
[M+K]+	367.16702	180.1
[M+H-H2O]+	311.20112	170.8
[M+HCOO]-	373.20206	191.1
[M+CH3COO]-	387.21771	211.0
[M+Na-2H]-	349.17853	177.9
[M]+	328.20331	174.6
[M]-	328.20441	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.21114

177.3

[M+Na]+

351.19308

184.7

[M-H]-

327.19658

183.2

[M+NH4]+

346.23768

196.2

[M+K]+

367.16702

180.1

[M+H-H2O]+

311.20112

170.8

[M+HCOO]-

373.20206

191.1

[M+CH3COO]-

387.21771

211.0

[M+Na-2H]-

349.17853

177.9

[M]+

328.20331

174.6

[M]-

328.20441

174.6

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

Avarone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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