PubChemLite - 96681-66-2 (C25H36O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H36O9/c1-14(2)7-19(26)33-18-9-17-16(11-30-21(28)10-24(5,6)29)12-31-23(22(17)25(18)13-32-25)34-20(27)8-15(3)4/h9,12,14-15,18,22-23,29H,7-8,10-11,13H2,1-6H3

InChIKey

QHYRSOLVOPZTHU-UHFFFAOYSA-N

Compound name

[1,6-bis(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-hydroxy-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]+	481.24321	208.8
[M+Na]+	503.22515	213.1
[M-H]-	479.22865	214.7
[M+NH4]+	498.26975	213.8
[M+K]+	519.19909	214.3
[M+H-H2O]+	463.23319	205.4
[M+HCOO]-	525.23413	217.3
[M+CH3COO]-	539.24978	237.6
[M+Na-2H]-	501.21060	207.2
[M]+	480.23538	221.5
[M]-	480.23648	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.24321

208.8

[M+Na]+

503.22515

213.1

[M-H]-

479.22865

214.7

[M+NH4]+

498.26975

213.8

[M+K]+

519.19909

214.3

[M+H-H2O]+

463.23319

205.4

[M+HCOO]-

525.23413

217.3

[M+CH3COO]-

539.24978

237.6

[M+Na-2H]-

501.21060

207.2

[M]+

480.23538

221.5

[M]-

480.23648

221.5

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

96681-66-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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