PubChemLite - Chembl511482 (C24H26O8)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)OC(=O)C)OC)OC

InChI

InChI=1S/C24H26O8/c1-14(25)31-20-7-5-16(11-22(20)28-3)9-18-13-30-24(27)19(18)10-17-6-8-21(32-15(2)26)23(12-17)29-4/h5-8,11-12,18-19H,9-10,13H2,1-4H3/t18-,19+/m0/s1

InChIKey

QZKQNQVSTSAEEP-RBUKOAKNSA-N

Compound name

[4-[[(3R,4R)-4-[(4-acetyloxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate

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]+	443.17006	202.1
[M+Na]+	465.15200	208.0
[M-H]-	441.15550	212.9
[M+NH4]+	460.19660	211.6
[M+K]+	481.12594	207.9
[M+H-H2O]+	425.16004	193.6
[M+HCOO]-	487.16098	221.4
[M+CH3COO]-	501.17663	230.9
[M+Na-2H]-	463.13745	198.2
[M]+	442.16223	211.0
[M]-	442.16333	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.17006

202.1

[M+Na]+

465.15200

208.0

[M-H]-

441.15550

212.9

[M+NH4]+

460.19660

211.6

[M+K]+

481.12594

207.9

[M+H-H2O]+

425.16004

193.6

[M+HCOO]-

487.16098

221.4

[M+CH3COO]-

501.17663

230.9

[M+Na-2H]-

463.13745

198.2

[M]+

442.16223

211.0

[M]-

442.16333

211.0

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

Chembl511482

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe