PubChemLite - 3,3-(2-thienylidene)-bis-4-hydroxybergapten (C29H18O10S)

Structural Information

Molecular Formula

SMILES

COC1=C2C=COC2=CC3=C1C(=C(C(=O)O3)C(C4=CC=CS4)C5=C(C6=C(C=C7C(=C6OC)C=CO7)OC5=O)O)O

InChI

InChI=1S/C29H18O10S/c1-34-26-12-5-7-36-14(12)10-16-19(26)24(30)22(28(32)38-16)21(18-4-3-9-40-18)23-25(31)20-17(39-29(23)33)11-15-13(6-8-37-15)27(20)35-2/h3-11,21,30-31H,1-2H3

InChIKey

FRJKYIKTLUXPSO-UHFFFAOYSA-N

Compound name

5-hydroxy-6-[(5-hydroxy-4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)-thiophen-2-ylmethyl]-4-methoxyfuro[3,2-g]chromen-7-one

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]+	559.06938	224.1
[M+Na]+	581.05132	238.0
[M-H]-	557.05482	242.2
[M+NH4]+	576.09592	232.5
[M+K]+	597.02526	241.0
[M+H-H2O]+	541.05936	222.5
[M+HCOO]-	603.06030	239.3
[M+CH3COO]-	617.07595	235.8
[M+Na-2H]-	579.03677	224.7
[M]+	558.06155	244.4
[M]-	558.06265	244.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.06938

224.1

[M+Na]+

581.05132

238.0

[M-H]-

557.05482

242.2

[M+NH4]+

576.09592

232.5

[M+K]+

597.02526

241.0

[M+H-H2O]+

541.05936

222.5

[M+HCOO]-

603.06030

239.3

[M+CH3COO]-

617.07595

235.8

[M+Na-2H]-

579.03677

224.7

[M]+

558.06155

244.4

[M]-

558.06265

244.4

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

3,3-(2-thienylidene)-bis-4-hydroxybergapten

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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