PubChemLite - Avarone d (C23H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H30O4/c1-14-7-6-8-20-22(14,4)12-11-15(2)23(20,5)13-17-18(25)9-10-19(26)21(17)27-16(3)24/h7,9-10,15,20H,6,8,11-13H2,1-5H3/t15-,20+,22+,23+/m0/s1

InChIKey

LVTXQIOTYUWIRG-APQCTARYSA-N

Compound name

[2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate

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]+	371.22170	186.1
[M+Na]+	393.20364	192.9
[M-H]-	369.20714	193.1
[M+NH4]+	388.24824	203.8
[M+K]+	409.17758	189.5
[M+H-H2O]+	353.21168	179.3
[M+HCOO]-	415.21262	200.1
[M+CH3COO]-	429.22827	221.0
[M+Na-2H]-	391.18909	185.4
[M]+	370.21387	186.0
[M]-	370.21497	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.22170

186.1

[M+Na]+

393.20364

192.9

[M-H]-

369.20714

193.1

[M+NH4]+

388.24824

203.8

[M+K]+

409.17758

189.5

[M+H-H2O]+

353.21168

179.3

[M+HCOO]-

415.21262

200.1

[M+CH3COO]-

429.22827

221.0

[M+Na-2H]-

391.18909

185.4

[M]+

370.21387

186.0

[M]-

370.21497

186.0

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

Avarone d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe