PubChemLite - Butyrolactone iii (C24H24O8)

Structural Information

Molecular Formula

SMILES

CC1(C(O1)CC2=C(C=CC(=C2)C[C@@]3(C(=C(C(=O)O3)O)C4=CC=C(C=C4)O)C(=O)OC)O)C

InChI

InChI=1S/C24H24O8/c1-23(2)18(31-23)11-15-10-13(4-9-17(15)26)12-24(22(29)30-3)19(20(27)21(28)32-24)14-5-7-16(25)8-6-14/h4-10,18,25-27H,11-12H2,1-3H3/t18?,24-/m1/s1

InChIKey

FWHAYHIGJSFGKO-VCUSLETLSA-N

Compound name

methyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]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]+	441.15441	191.8
[M+Na]+	463.13635	201.8
[M-H]-	439.13985	204.0
[M+NH4]+	458.18095	198.1
[M+K]+	479.11029	201.3
[M+H-H2O]+	423.14439	187.2
[M+HCOO]-	485.14533	207.2
[M+CH3COO]-	499.16098	225.8
[M+Na-2H]-	461.12180	192.8
[M]+	440.14658	202.1
[M]-	440.14768	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.15441

191.8

[M+Na]+

463.13635

201.8

[M-H]-

439.13985

204.0

[M+NH4]+

458.18095

198.1

[M+K]+

479.11029

201.3

[M+H-H2O]+

423.14439

187.2

[M+HCOO]-

485.14533

207.2

[M+CH3COO]-

499.16098

225.8

[M+Na-2H]-

461.12180

192.8

[M]+

440.14658

202.1

[M]-

440.14768

202.1

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

Butyrolactone iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe