PubChemLite - Chembl149021 (C34H47Cl2O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOP(=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/C34H47Cl2O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-45-47(43,44)46-19-16-17-26(24-20-27(33(39)40)31(37)29(35)22-24)25-21-28(34(41)42)32(38)30(36)23-25/h17,20-23,37-38H,2-16,18-19H2,1H3,(H,39,40)(H,41,42)(H,43,44)

InChIKey

PDPNCSTZSVIBGG-UHFFFAOYSA-N

Compound name

5-[1-(3-carboxy-5-chloro-4-hydroxyphenyl)-4-[hexadecoxy(hydroxy)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]+	717.23568	233.4
[M+Na]+	739.21762	236.4
[M-H]-	715.22112	230.9
[M+NH4]+	734.26222	235.7
[M+K]+	755.19156	232.8
[M+H-H2O]+	699.22566	250.2
[M+HCOO]-	761.22660	244.3
[M+CH3COO]-	775.24225	270.2
[M+Na-2H]-	737.20307	217.2
[M]+	716.22785	233.8
[M]-	716.22895	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.23568

233.4

[M+Na]+

739.21762

236.4

[M-H]-

715.22112

230.9

[M+NH4]+

734.26222

235.7

[M+K]+

755.19156

232.8

[M+H-H2O]+

699.22566

250.2

[M+HCOO]-

761.22660

244.3

[M+CH3COO]-

775.24225

270.2

[M+Na-2H]-

737.20307

217.2

[M]+

716.22785

233.8

[M]-

716.22895

233.8

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

Chembl149021

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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