PubChemLite - Sch-644343 (C35H28O17)

Structural Information

Molecular Formula

SMILES

C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C4C(O3)COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)O)O)C7=CC=CC=C7

InChI

InChI=1S/C35H28O17/c36-16-6-13(7-21-25(16)17(37)10-20(50-21)12-4-2-1-3-5-12)49-35-31(45)30(44)32-22(51-35)11-48-33(46)14-8-18(38)26(40)28(42)23(14)24-15(34(47)52-32)9-19(39)27(41)29(24)43/h1-9,20,22,30-32,35-36,38-45H,10-11H2

InChIKey

SHBQSNYBINOTIL-UHFFFAOYSA-N

Compound name

3,4,5,11,12,21,22,23-octahydroxy-13-[(5-hydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-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]+	721.13988	268.5
[M+Na]+	743.12182	273.7
[M-H]-	719.12532	264.6
[M+NH4]+	738.16642	270.0
[M+K]+	759.09576	264.2
[M+H-H2O]+	703.12986	258.4
[M+HCOO]-	765.13080	271.3
[M+CH3COO]-	779.14645	274.4
[M+Na-2H]-	741.10727	287.9
[M]+	720.13205	283.1
[M]-	720.13315	283.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.13988

268.5

[M+Na]+

743.12182

273.7

[M-H]-

719.12532

264.6

[M+NH4]+

738.16642

270.0

[M+K]+

759.09576

264.2

[M+H-H2O]+

703.12986

258.4

[M+HCOO]-

765.13080

271.3

[M+CH3COO]-

779.14645

274.4

[M+Na-2H]-

741.10727

287.9

[M]+

720.13205

283.1

[M]-

720.13315

283.1

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

Sch-644343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe