PubChemLite - Chembl311591 (C30H30O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H30O6/c1-13(2)25-21-7-15(5)17(9-19(21)23(11-31)27(33)29(25)35)18-10-20-22(8-16(18)6)26(14(3)4)30(36)28(34)24(20)12-32/h7-14,33-36H,1-6H3

InChIKey

REEZEQNESXIWGD-UHFFFAOYSA-N

Compound name

7-(8-formyl-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

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]+	487.21150	220.2
[M+Na]+	509.19344	230.0
[M-H]-	485.19694	225.2
[M+NH4]+	504.23804	228.0
[M+K]+	525.16738	225.0
[M+H-H2O]+	469.20148	211.5
[M+HCOO]-	531.20242	232.0
[M+CH3COO]-	545.21807	245.0
[M+Na-2H]-	507.17889	214.8
[M]+	486.20367	226.9
[M]-	486.20477	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.21150

220.2

[M+Na]+

509.19344

230.0

[M-H]-

485.19694

225.2

[M+NH4]+

504.23804

228.0

[M+K]+

525.16738

225.0

[M+H-H2O]+

469.20148

211.5

[M+HCOO]-

531.20242

232.0

[M+CH3COO]-

545.21807

245.0

[M+Na-2H]-

507.17889

214.8

[M]+

486.20367

226.9

[M]-

486.20477

226.9

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

Chembl311591

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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