PubChemLite - Acevaltrate (C24H32O10)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C

InChI

InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1

InChIKey

FWKBQAVMKVZEOT-STCFVSJZSA-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-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	207.0
[M+Na]+	503.18877	212.2
[M-H]-	479.19227	214.4
[M+NH4]+	498.23337	212.5
[M+K]+	519.16271	214.3
[M+H-H2O]+	463.19681	203.6
[M+HCOO]-	525.19775	217.5
[M+CH3COO]-	539.21340	237.8
[M+Na-2H]-	501.17422	206.6
[M]+	480.19900	221.7
[M]-	480.20010	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.20683

207.0

[M+Na]+

503.18877

212.2

[M-H]-

479.19227

214.4

[M+NH4]+

498.23337

212.5

[M+K]+

519.16271

214.3

[M+H-H2O]+

463.19681

203.6

[M+HCOO]-

525.19775

217.5

[M+CH3COO]-

539.21340

237.8

[M+Na-2H]-

501.17422

206.6

[M]+

480.19900

221.7

[M]-

480.20010

221.7

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

Acevaltrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe