PubChemLite - Chembl141281 (C27H26Cl2O6)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)CC=C(C4=CC(=C(C(=C4)Cl)O)C(=O)O)C5=CC(=C(C(=C5)Cl)O)C(=O)O

InChI

InChI=1S/C27H26Cl2O6/c28-21-8-16(6-19(23(21)30)25(32)33)18(17-7-20(26(34)35)24(31)22(29)9-17)1-2-27-10-13-3-14(11-27)5-15(4-13)12-27/h1,6-9,13-15,30-31H,2-5,10-12H2,(H,32,33)(H,34,35)

InChIKey

VXKCSFZYNLXYBI-UHFFFAOYSA-N

Compound name

5-[3-(1-adamantyl)-1-(3-carboxy-5-chloro-4-hydroxyphenyl)prop-1-enyl]-3-chloro-2-hydroxybenzoic 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]+	517.11794	212.9
[M+Na]+	539.09988	214.7
[M-H]-	515.10338	208.7
[M+NH4]+	534.14448	224.8
[M+K]+	555.07382	209.4
[M+H-H2O]+	499.10792	207.9
[M+HCOO]-	561.10886	202.0
[M+CH3COO]-	575.12451	215.6
[M+Na-2H]-	537.08533	214.1
[M]+	516.11011	217.0
[M]-	516.11121	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.11794

212.9

[M+Na]+

539.09988

214.7

[M-H]-

515.10338

208.7

[M+NH4]+

534.14448

224.8

[M+K]+

555.07382

209.4

[M+H-H2O]+

499.10792

207.9

[M+HCOO]-

561.10886

202.0

[M+CH3COO]-

575.12451

215.6

[M+Na-2H]-

537.08533

214.1

[M]+

516.11011

217.0

[M]-

516.11121

217.0

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

Chembl141281

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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