PubChemLite - Valtrate (C22H30O8)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C

InChI

InChI=1S/C22H30O8/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/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1

InChIKey

BDIAUFOIMFAIPU-KVJIRVJXSA-N

Compound name

[(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-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]+	423.20134	197.6
[M+Na]+	445.18328	203.6
[M-H]-	421.18678	205.2
[M+NH4]+	440.22788	205.5
[M+K]+	461.15722	204.6
[M+H-H2O]+	405.19132	193.2
[M+HCOO]-	467.19226	209.8
[M+CH3COO]-	481.20791	228.9
[M+Na-2H]-	443.16873	195.4
[M]+	422.19351	209.8
[M]-	422.19461	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.20134

197.6

[M+Na]+

445.18328

203.6

[M-H]-

421.18678

205.2

[M+NH4]+

440.22788

205.5

[M+K]+

461.15722

204.6

[M+H-H2O]+

405.19132

193.2

[M+HCOO]-

467.19226

209.8

[M+CH3COO]-

481.20791

228.9

[M+Na-2H]-

443.16873

195.4

[M]+

422.19351

209.8

[M]-

422.19461

209.8

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

Valtrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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