PubChemLite - Chembl1927013 (C30H23ClO6)

Structural Information

Molecular Formula

SMILES

CC(=CCC[C@@]1(C=CC2=C(O1)C=CC3=C2C(=O)C(=O)C(=C3O)C4=C(C(=O)C5=CC=CC=C5C4=O)Cl)C)C

InChI

InChI=1S/C30H23ClO6/c1-15(2)7-6-13-30(3)14-12-18-20(37-30)11-10-19-21(18)28(35)29(36)23(26(19)33)22-24(31)27(34)17-9-5-4-8-16(17)25(22)32/h4-5,7-12,14,33H,6,13H2,1-3H3/t30-/m1/s1

InChIKey

UZPHWMGXQSHGJX-SSEXGKCCSA-N

Compound name

(3R)-8-(3-chloro-1,4-dioxonaphthalen-2-yl)-7-hydroxy-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-9,10-dione

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]+	515.12558	221.6
[M+Na]+	537.10752	232.1
[M-H]-	513.11102	230.3
[M+NH4]+	532.15212	231.9
[M+K]+	553.08146	226.3
[M+H-H2O]+	497.11556	212.1
[M+HCOO]-	559.11650	228.4
[M+CH3COO]-	573.13215	247.6
[M+Na-2H]-	535.09297	220.7
[M]+	514.11775	227.7
[M]-	514.11885	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.12558

221.6

[M+Na]+

537.10752

232.1

[M-H]-

513.11102

230.3

[M+NH4]+

532.15212

231.9

[M+K]+

553.08146

226.3

[M+H-H2O]+

497.11556

212.1

[M+HCOO]-

559.11650

228.4

[M+CH3COO]-

573.13215

247.6

[M+Na-2H]-

535.09297

220.7

[M]+

514.11775

227.7

[M]-

514.11885

227.7

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

Chembl1927013

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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