PubChemLite - 7,11-bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) (C26H38O9)

Structural Information

Molecular Formula

SMILES

CCC(C)CC(=O)OC1C=C2C(C13CO3)C(OC=C2COC(=O)CC(C)(C)O)OC(=O)CC(C)C

InChI

InChI=1S/C26H38O9/c1-7-16(4)9-21(28)34-19-10-18-17(12-31-22(29)11-25(5,6)30)13-32-24(23(18)26(19)14-33-26)35-20(27)8-15(2)3/h10,13,15-16,19,23-24,30H,7-9,11-12,14H2,1-6H3

InChIKey

OOOMMEPVIHNIQK-UHFFFAOYSA-N

Compound name

[4-[(3-hydroxy-3-methylbutanoyl)oxymethyl]-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylpentanoate

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]+	495.25888	213.1
[M+Na]+	517.24082	216.9
[M-H]-	493.24432	218.7
[M+NH4]+	512.28542	217.5
[M+K]+	533.21476	217.9
[M+H-H2O]+	477.24886	209.5
[M+HCOO]-	539.24980	221.2
[M+CH3COO]-	553.26545	240.3
[M+Na-2H]-	515.22627	211.0
[M]+	494.25105	226.0
[M]-	494.25215	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.25888

213.1

[M+Na]+

517.24082

216.9

[M-H]-

493.24432

218.7

[M+NH4]+

512.28542

217.5

[M+K]+

533.21476

217.9

[M+H-H2O]+

477.24886

209.5

[M+HCOO]-

539.24980

221.2

[M+CH3COO]-

553.26545

240.3

[M+Na-2H]-

515.22627

211.0

[M]+

494.25105

226.0

[M]-

494.25215

226.0

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

7,11-bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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