PubChemLite - Aspernolide a (C24H24O7)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=C(O1)C=CC(=C2)C[C@@]3(C(=C(C(=O)O3)O)C4=CC=C(C=C4)O)C(=O)OC)C

InChI

InChI=1S/C24H24O7/c1-23(2)11-10-16-12-14(4-9-18(16)30-23)13-24(22(28)29-3)19(20(26)21(27)31-24)15-5-7-17(25)8-6-15/h4-9,12,25-26H,10-11,13H2,1-3H3/t24-/m1/s1

InChIKey

YCHNFUWRXHTAFK-XMMPIXPASA-N

Compound name

methyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

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]+	425.15948	198.1
[M+Na]+	447.14142	206.2
[M-H]-	423.14492	208.2
[M+NH4]+	442.18602	210.8
[M+K]+	463.11536	205.1
[M+H-H2O]+	407.14946	191.2
[M+HCOO]-	469.15040	212.2
[M+CH3COO]-	483.16605	222.9
[M+Na-2H]-	445.12687	199.4
[M]+	424.15165	202.4
[M]-	424.15275	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.15948

198.1

[M+Na]+

447.14142

206.2

[M-H]-

423.14492

208.2

[M+NH4]+

442.18602

210.8

[M+K]+

463.11536

205.1

[M+H-H2O]+

407.14946

191.2

[M+HCOO]-

469.15040

212.2

[M+CH3COO]-

483.16605

222.9

[M+Na-2H]-

445.12687

199.4

[M]+

424.15165

202.4

[M]-

424.15275

202.4

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

Aspernolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe