Chembl419662 (C30H30O8)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1C3=CC4=C(C=C3C)C(=C(C(=C4C(=O)O)O)O)C(C)C)C(=C(C(=C2C(C)C)O)O)C(=O)O

InChI

InChI=1S/C30H30O8/c1-11(2)21-17-7-13(5)15(9-19(17)23(29(35)36)27(33)25(21)31)16-10-20-18(8-14(16)6)22(12(3)4)26(32)28(34)24(20)30(37)38/h7-12,31-34H,1-6H3,(H,35,36)(H,37,38)

InChIKey

IIETWNIZENZWOT-UHFFFAOYSA-N

Compound name

7-(8-carboxy-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylic 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]+	519.20138	223.6
[M+Na]+	541.18332	230.9
[M-H]-	517.18682	225.9
[M+NH4]+	536.22792	228.2
[M+K]+	557.15726	228.5
[M+H-H2O]+	501.19136	215.7
[M+HCOO]-	563.19230	230.7
[M+CH3COO]-	577.20795	248.6
[M+Na-2H]-	539.16877	216.0
[M]+	518.19355	228.7
[M]-	518.19465	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.20138

223.6

[M+Na]+

541.18332

230.9

[M-H]-

517.18682

225.9

[M+NH4]+

536.22792

228.2

[M+K]+

557.15726

228.5

[M+H-H2O]+

501.19136

215.7

[M+HCOO]-

563.19230

230.7

[M+CH3COO]-

577.20795

248.6

[M+Na-2H]-

539.16877

216.0

[M]+

518.19355

228.7

[M]-

518.19465

228.7

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

Chembl419662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe