PubChemLite - 3h-naphtho[2,1-b]pyran-7,10-dione, 8-(3-iodo-1,4-dihydro-1,4-dioxo-2-naphthalenyl)-9-hydroxy-3-methyl-3-(4-methyl-3-pentenyl)- (C30H23IO6)

Structural Information

Molecular Formula

SMILES

CC(=CCCC1(C=CC2=C(O1)C=CC3=C2C(=O)C(=O)C(=C3O)C4=C(C(=O)C5=CC=CC=C5C4=O)I)C)C

InChI

InChI=1S/C30H23IO6/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

InChIKey

URLJVHGUHKRDGZ-UHFFFAOYSA-N

Compound name

7-hydroxy-8-(3-iodo-1,4-dioxonaphthalen-2-yl)-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]+	607.06124	220.3
[M+Na]+	629.04318	222.2
[M-H]-	605.04668	221.0
[M+NH4]+	624.08778	225.5
[M+K]+	645.01712	223.4
[M+H-H2O]+	589.05122	206.2
[M+HCOO]-	651.05216	226.4
[M+CH3COO]-	665.06781	251.5
[M+Na-2H]-	627.02863	209.0
[M]+	606.05341	220.5
[M]-	606.05451	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.06124

220.3

[M+Na]+

629.04318

222.2

[M-H]-

605.04668

221.0

[M+NH4]+

624.08778

225.5

[M+K]+

645.01712

223.4

[M+H-H2O]+

589.05122

206.2

[M+HCOO]-

651.05216

226.4

[M+CH3COO]-

665.06781

251.5

[M+Na-2H]-

627.02863

209.0

[M]+

606.05341

220.5

[M]-

606.05451

220.5

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

3h-naphtho[2,1-b]pyran-7,10-dione, 8-(3-iodo-1,4-dihydro-1,4-dioxo-2-naphthalenyl)-9-hydroxy-3-methyl-3-(4-methyl-3-pentenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe