Aromaticane j (C20H32O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2C/C=C\3/CCOC3=O)(CO)O)(C)C

InChI

InChI=1S/C20H32O4/c1-18(2)9-4-10-19(3)15(18)7-11-20(23,13-21)16(19)6-5-14-8-12-24-17(14)22/h5,15-16,21,23H,4,6-13H2,1-3H3/b14-5-/t15-,16+,19-,20-/m0/s1

InChIKey

TZOFDMXFNZWCBL-LQVSPDTOSA-N

Compound name

(3Z)-3-[2-[(1R,2R,4aS,8aS)-2-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one

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]+	337.237346	180.9
[M+Na]+	359.219288	185.7
[M-H]-	335.222794	185.0
[M+NH4]+	354.263893	200.7
[M+K]+	375.193228	182.0
[M+H-H2O]+	319.227330	176.6
[M+HCOO]-	381.228271	190.6
[M+CH3COO]-	395.243921	205.3
[M+Na-2H]-	357.204736	181.0
[M]+	336.22952142	175.8
[M]-	336.23061858	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.237346

180.9

[M+Na]+

359.219288

185.7

[M-H]-

335.222794

185.0

[M+NH4]+

354.263893

200.7

[M+K]+

375.193228

182.0

[M+H-H2O]+

319.227330

176.6

[M+HCOO]-

381.228271

190.6

[M+CH3COO]-

395.243921

205.3

[M+Na-2H]-

357.204736

181.0

[M]+

336.22952142

175.8

[M]-

336.23061858

175.8

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

Aromaticane j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe