PubChemLite - Avarol c (C23H32O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C=CC(=C3OC(=O)C)O)O)CCC=C2C)C

InChI

InChI=1S/C23H32O4/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/h7,9-10,15,20,25-26H,6,8,11-13H2,1-5H3/t15-,20+,22+,23+/m0/s1

InChIKey

QALBXSHCQOFDPS-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-dihydroxyphenyl] 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]+	373.23735	190.1
[M+Na]+	395.21929	196.5
[M-H]-	371.22279	194.6
[M+NH4]+	390.26389	206.6
[M+K]+	411.19323	192.5
[M+H-H2O]+	355.22733	183.7
[M+HCOO]-	417.22827	202.1
[M+CH3COO]-	431.24392	217.5
[M+Na-2H]-	393.20474	189.3
[M]+	372.22952	189.3
[M]-	372.23062	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.23735

190.1

[M+Na]+

395.21929

196.5

[M-H]-

371.22279

194.6

[M+NH4]+

390.26389

206.6

[M+K]+

411.19323

192.5

[M+H-H2O]+

355.22733

183.7

[M+HCOO]-

417.22827

202.1

[M+CH3COO]-

431.24392

217.5

[M+Na-2H]-

393.20474

189.3

[M]+

372.22952

189.3

[M]-

372.23062

189.3

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

Avarol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe