PubChemLite - Lonchocarpol e (C25H28O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C1CC2=C3C(=C4C(=C2O1)CC(O4)C(C)(C)O)C(=O)CC(O3)C5=CC=C(C=C5)O)O

InChI

InChI=1S/C25H28O7/c1-24(2,28)18-9-14-21(31-18)15-10-19(25(3,4)29)32-23(15)20-16(27)11-17(30-22(14)20)12-5-7-13(26)8-6-12/h5-8,17-19,26,28-29H,9-11H2,1-4H3

InChIKey

MLJXXOUQWDXXEA-UHFFFAOYSA-N

Compound name

14-(4-hydroxyphenyl)-4,9-bis(2-hydroxypropan-2-yl)-3,8,13-trioxatetracyclo[10.4.0.02,6.07,11]hexadeca-1,6,11-trien-16-one

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]+	441.19078	202.7
[M+Na]+	463.17272	208.9
[M-H]-	439.17622	210.4
[M+NH4]+	458.21732	212.9
[M+K]+	479.14666	208.5
[M+H-H2O]+	423.18076	199.9
[M+HCOO]-	485.18170	208.7
[M+CH3COO]-	499.19735	228.4
[M+Na-2H]-	461.15817	204.3
[M]+	440.18295	205.7
[M]-	440.18405	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.19078

202.7

[M+Na]+

463.17272

208.9

[M-H]-

439.17622

210.4

[M+NH4]+

458.21732

212.9

[M+K]+

479.14666

208.5

[M+H-H2O]+

423.18076

199.9

[M+HCOO]-

485.18170

208.7

[M+CH3COO]-

499.19735

228.4

[M+Na-2H]-

461.15817

204.3

[M]+

440.18295

205.7

[M]-

440.18405

205.7

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

Lonchocarpol e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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