PubChemLite - Nsc119886 (C44H28O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(C(=C3C(=C2C4=CC=CC=C4)C(=O)OC35C6=C(C=C(C=C6)O)OC7=C5C=CC(=C7)O)C8=CC=CC=C8)C9=CC=CC=C9

InChI

InChI=1S/C44H28O5/c45-31-21-23-33-35(25-31)48-36-26-32(46)22-24-34(36)44(33)42-40(30-19-11-4-12-20-30)38(28-15-7-2-8-16-28)37(27-13-5-1-6-14-27)39(41(42)43(47)49-44)29-17-9-3-10-18-29/h1-26,45-46H

InChIKey

BMASRXKWMMABRC-UHFFFAOYSA-N

Compound name

3',6'-dihydroxy-4,5,6,7-tetraphenylspiro[2-benzofuran-3,9'-xanthene]-1-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]+	637.20094	256.0
[M+Na]+	659.18288	263.0
[M-H]-	635.18638	273.6
[M+NH4]+	654.22748	257.5
[M+K]+	675.15682	257.6
[M+H-H2O]+	619.19092	239.4
[M+HCOO]-	681.19186	265.4
[M+CH3COO]-	695.20751	260.4
[M+Na-2H]-	657.16833	253.6
[M]+	636.19311	254.8
[M]-	636.19421	254.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.20094

256.0

[M+Na]+

659.18288

263.0

[M-H]-

635.18638

273.6

[M+NH4]+

654.22748

257.5

[M+K]+

675.15682

257.6

[M+H-H2O]+

619.19092

239.4

[M+HCOO]-

681.19186

265.4

[M+CH3COO]-

695.20751

260.4

[M+Na-2H]-

657.16833

253.6

[M]+

636.19311

254.8

[M]-

636.19421

254.8

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

Nsc119886

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe