Didrovaltrate (C22H32O8)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C

InChI

InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1

InChIKey

PHHROXLDZHUIGO-PNBTUHDLSA-N

Compound name

[(1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 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.

Didrovaltrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe