7,8-epoxydihydrogrindelic acid (C20H32O4)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@]2(O1)[C@]3(CCCC(C3C[C@@H]4[C@]2(O4)C)(C)C)C)CC(=O)O

InChI

InChI=1S/C20H32O4/c1-16(2)7-6-8-18(4)13(16)11-14-19(5,23-14)20(18)10-9-17(3,24-20)12-15(21)22/h13-14H,6-12H2,1-5H3,(H,21,22)/t13?,14-,17-,18+,19-,20+/m1/s1

InChIKey

CMOXPNCOCAKUIY-DGOJADEQSA-N

Compound name

2-[(1aR,2'R,6aS,7S,7aR)-2',3,3,6a,7a-pentamethylspiro[1a,2,2a,4,5,6-hexahydronaphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]acetic acid

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	177.6
[M+Na]+	359.219288	186.3
[M-H]-	335.222794	184.6
[M+NH4]+	354.263893	196.7
[M+K]+	375.193228	187.7
[M+H-H2O]+	319.227330	175.3
[M+HCOO]-	381.228271	184.0
[M+CH3COO]-	395.243921	187.7
[M+Na-2H]-	357.204736	182.6
[M]+	336.22952142	181.3
[M]-	336.23061858	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.237346

177.6

[M+Na]+

359.219288

186.3

[M-H]-

335.222794

184.6

[M+NH4]+

354.263893

196.7

[M+K]+

375.193228

187.7

[M+H-H2O]+

319.227330

175.3

[M+HCOO]-

381.228271

184.0

[M+CH3COO]-

395.243921

187.7

[M+Na-2H]-

357.204736

182.6

[M]+

336.22952142

181.3

[M]-

336.23061858

181.3

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

7,8-epoxydihydrogrindelic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe