27765-22-6 (C22H32O8)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)OC1CC2C(C13CO3)C(OC=C2COC(=O)C)OC(=O)CC(C)C

InChI

InChI=1S/C22H32O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3

InChIKey

KQEOKUJOWVGWDX-UHFFFAOYSA-N

Compound name

[4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate

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]+	425.216996	198.4
[M+Na]+	447.198938	203.6
[M-H]-	423.202444	205.5
[M+NH4]+	442.243543	206.2
[M+K]+	463.172878	204.6
[M+H-H2O]+	407.206980	194.2
[M+HCOO]-	469.207921	209.1
[M+CH3COO]-	483.223571	229.3
[M+Na-2H]-	445.184386	195.5
[M]+	424.20917142	209.3
[M]-	424.21026858	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.216996

198.4

[M+Na]+

447.198938

203.6

[M-H]-

423.202444

205.5

[M+NH4]+

442.243543

206.2

[M+K]+

463.172878

204.6

[M+H-H2O]+

407.206980

194.2

[M+HCOO]-

469.207921

209.1

[M+CH3COO]-

483.223571

229.3

[M+Na-2H]-

445.184386

195.5

[M]+

424.20917142

209.3

[M]-

424.21026858

209.3

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

27765-22-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe