PubChemLite - Cdri-97/78 (C28H36O8)

Structural Information

Molecular Formula

SMILES

CC(C)(COC(=O)CCC(=O)O)OC1=CC=C(C=C1)C(=C)C2COC3(C4CC5CC(C4)CC3C5)OO2

InChI

InChI=1S/C28H36O8/c1-17(24-15-33-28(36-35-24)21-11-18-10-19(13-21)14-22(28)12-18)20-4-6-23(7-5-20)34-27(2,3)16-32-26(31)9-8-25(29)30/h4-7,18-19,21-22,24H,1,8-16H2,2-3H3,(H,29,30)

InChIKey

LKAAAECAYCDCQW-UHFFFAOYSA-N

Compound name

4-[2-methyl-2-[4-(1-spiro[1,2,4-trioxane-3,2'-adamantane]-6-ylethenyl)phenoxy]propoxy]-4-oxobutanoic acid

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]+	501.24831	212.6
[M+Na]+	523.23025	208.0
[M-H]-	499.23375	211.3
[M+NH4]+	518.27485	220.1
[M+K]+	539.20419	210.6
[M+H-H2O]+	483.23829	202.9
[M+HCOO]-	545.23923	205.7
[M+CH3COO]-	559.25488	245.9
[M+Na-2H]-	521.21570	217.5
[M]+	500.24048	216.0
[M]-	500.24158	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.24831

212.6

[M+Na]+

523.23025

208.0

[M-H]-

499.23375

211.3

[M+NH4]+

518.27485

220.1

[M+K]+

539.20419

210.6

[M+H-H2O]+

483.23829

202.9

[M+HCOO]-

545.23923

205.7

[M+CH3COO]-

559.25488

245.9

[M+Na-2H]-

521.21570

217.5

[M]+

500.24048

216.0

[M]-

500.24158

216.0

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

Cdri-97/78

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe