PubChemLite - 1-alpha-acevaltrate (C24H32O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H32O10/c1-12(2)7-19(27)33-18-8-17-16(9-29-14(5)25)10-30-23(20(17)24(18)11-31-24)34-22(28)21(13(3)4)32-15(6)26/h8,10,12-13,18,20-21,23H,7,9,11H2,1-6H3

InChIKey

VSUJAXGURPSNJL-UHFFFAOYSA-N

Compound name

[4-(acetyloxymethyl)-6-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 2-acetyloxy-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]+	481.20683	207.2
[M+Na]+	503.18877	211.7
[M-H]-	479.19227	214.4
[M+NH4]+	498.23337	212.4
[M+K]+	519.16271	214.0
[M+H-H2O]+	463.19681	203.4
[M+HCOO]-	525.19775	217.3
[M+CH3COO]-	539.21340	239.2
[M+Na-2H]-	501.17422	203.0
[M]+	480.19900	221.1
[M]-	480.20010	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.20683

207.2

[M+Na]+

503.18877

211.7

[M-H]-

479.19227

214.4

[M+NH4]+

498.23337

212.4

[M+K]+

519.16271

214.0

[M+H-H2O]+

463.19681

203.4

[M+HCOO]-

525.19775

217.3

[M+CH3COO]-

539.21340

239.2

[M+Na-2H]-

501.17422

203.0

[M]+

480.19900

221.1

[M]-

480.20010

221.1

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

1-alpha-acevaltrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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