PubChemLite - Chembl358780 (C32H43Cl2O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCOP(=O)(O)OCCC=C(C1=CC(=C(C(=C1)Cl)O)C(=O)O)C2=CC(=C(C(=C2)Cl)O)C(=O)O

InChI

InChI=1S/C32H43Cl2O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-43-45(41,42)44-17-14-15-24(22-18-25(31(37)38)29(35)27(33)20-22)23-19-26(32(39)40)30(36)28(34)21-23/h15,18-21,35-36H,2-14,16-17H2,1H3,(H,37,38)(H,39,40)(H,41,42)

InChIKey

ULYMUJRCZAMDOW-UHFFFAOYSA-N

Compound name

5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[hydroxy(tetradecoxy)phosphoryl]oxybut-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]+	689.20438	250.9
[M+Na]+	711.18632	230.3
[M-H]-	687.18982	225.3
[M+NH4]+	706.23092	229.4
[M+K]+	727.16026	246.8
[M+H-H2O]+	671.19436	242.2
[M+HCOO]-	733.19530	238.7
[M+CH3COO]-	747.21095	264.9
[M+Na-2H]-	709.17177	240.8
[M]+	688.19655	227.3
[M]-	688.19765	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

689.20438

250.9

[M+Na]+

711.18632

230.3

[M-H]-

687.18982

225.3

[M+NH4]+

706.23092

229.4

[M+K]+

727.16026

246.8

[M+H-H2O]+

671.19436

242.2

[M+HCOO]-

733.19530

238.7

[M+CH3COO]-

747.21095

264.9

[M+Na-2H]-

709.17177

240.8

[M]+

688.19655

227.3

[M]-

688.19765

227.3

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

Chembl358780

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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