PubChemLite - Chembl2409524 (C36H34O7)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1OC)C3=CC(=O)C(C3=C(C2=O)OC4=C5C=C(C(=CC5=C6C=C(C(=O)C(C6=C4)(C)C)OC)OC)C)(C)C

InChI

InChI=1S/C36H34O7/c1-17-10-22-19(12-26(17)40-7)21-14-29(42-9)34(39)35(3,4)25(21)16-28(22)43-33-31-23(15-30(37)36(31,5)6)20-13-27(41-8)18(2)11-24(20)32(33)38/h10-16H,1-9H3

InChIKey

GOAXONQUIUAYOC-UHFFFAOYSA-N

Compound name

4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-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]+	579.23775	241.3
[M+Na]+	601.21969	253.1
[M-H]-	577.22319	252.3
[M+NH4]+	596.26429	255.0
[M+K]+	617.19363	248.8
[M+H-H2O]+	561.22773	230.3
[M+HCOO]-	623.22867	253.9
[M+CH3COO]-	637.24432	267.5
[M+Na-2H]-	599.20514	238.4
[M]+	578.22992	253.2
[M]-	578.23102	253.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.23775

241.3

[M+Na]+

601.21969

253.1

[M-H]-

577.22319

252.3

[M+NH4]+

596.26429

255.0

[M+K]+

617.19363

248.8

[M+H-H2O]+

561.22773

230.3

[M+HCOO]-

623.22867

253.9

[M+CH3COO]-

637.24432

267.5

[M+Na-2H]-

599.20514

238.4

[M]+

578.22992

253.2

[M]-

578.23102

253.2

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

Chembl2409524

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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