PubChemLite - Nsc644013 (C25H22O11)

Structural Information

Molecular Formula

SMILES

C1C2=C(C=C3C=CC(=C(C3=C2C4=CC5=C(C=C4)OCO5)OC6C(C(C(C(O6)CO)O)O)O)O)C(=O)O1

InChI

InChI=1S/C25H22O11/c26-7-17-20(28)21(29)22(30)25(35-17)36-23-14(27)3-1-10-5-12-13(8-32-24(12)31)18(19(10)23)11-2-4-15-16(6-11)34-9-33-15/h1-6,17,20-22,25-30H,7-9H2

InChIKey

TXLXNBLWYBIYQL-UHFFFAOYSA-N

Compound name

4-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-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]+	499.12348	207.8
[M+Na]+	521.10542	213.9
[M-H]-	497.10892	217.6
[M+NH4]+	516.15002	212.3
[M+K]+	537.07936	215.5
[M+H-H2O]+	481.11346	203.2
[M+HCOO]-	543.11440	213.1
[M+CH3COO]-	557.13005	215.3
[M+Na-2H]-	519.09087	206.1
[M]+	498.11565	212.4
[M]-	498.11675	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.12348

207.8

[M+Na]+

521.10542

213.9

[M-H]-

497.10892

217.6

[M+NH4]+

516.15002

212.3

[M+K]+

537.07936

215.5

[M+H-H2O]+

481.11346

203.2

[M+HCOO]-

543.11440

213.1

[M+CH3COO]-

557.13005

215.3

[M+Na-2H]-

519.09087

206.1

[M]+

498.11565

212.4

[M]-

498.11675

212.4

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

Nsc644013

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe