PubChemLite - (3r)-8-(3-chloro-1,4-dioxo-2-naphthyl)-9-methoxy-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione (C31H25ClO6)

Structural Information

Molecular Formula

SMILES

CC(=CCC[C@@]1(C=CC2=C(O1)C=CC3=C2C(=O)C(=C(C3=O)C4=C(C(=O)C5=CC=CC=C5C4=O)Cl)OC)C)C

InChI

InChI=1S/C31H25ClO6/c1-16(2)8-7-14-31(3)15-13-19-21(38-31)12-11-20-22(19)29(36)30(37-4)24(27(20)34)23-25(32)28(35)18-10-6-5-9-17(18)26(23)33/h5-6,8-13,15H,7,14H2,1-4H3/t31-/m1/s1

InChIKey

HIGYFISUEPCIKV-WJOKGBTCSA-N

Compound name

(3R)-8-(3-chloro-1,4-dioxonaphthalen-2-yl)-9-methoxy-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-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]+	529.14128	226.0
[M+Na]+	551.12322	236.3
[M-H]-	527.12672	235.6
[M+NH4]+	546.16782	236.3
[M+K]+	567.09716	231.0
[M+H-H2O]+	511.13126	215.7
[M+HCOO]-	573.13220	233.8
[M+CH3COO]-	587.14785	252.3
[M+Na-2H]-	549.10867	224.8
[M]+	528.13345	233.9
[M]-	528.13455	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.14128

226.0

[M+Na]+

551.12322

236.3

[M-H]-

527.12672

235.6

[M+NH4]+

546.16782

236.3

[M+K]+

567.09716

231.0

[M+H-H2O]+

511.13126

215.7

[M+HCOO]-

573.13220

233.8

[M+CH3COO]-

587.14785

252.3

[M+Na-2H]-

549.10867

224.8

[M]+

528.13345

233.9

[M]-

528.13455

233.9

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

(3r)-8-(3-chloro-1,4-dioxo-2-naphthyl)-9-methoxy-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe