Schembl31236368 (C33H40O20)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O

InChI

InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3

InChIKey

SCEPATPTKMFDSR-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-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]+	757.218576	259.6
[M+Na]+	779.200518	262.7
[M-H]-	755.204024	255.7
[M+NH4]+	774.245123	261.1
[M+K]+	795.174458	260.2
[M+H-H2O]+	739.208560	256.3
[M+HCOO]-	801.209501	262.5
[M+CH3COO]-	815.225151	265.9
[M+Na-2H]-	777.185966	285.3
[M]+	756.21075142	268.4
[M]-	756.21184858	268.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.218576

259.6

[M+Na]+

779.200518

262.7

[M-H]-

755.204024

255.7

[M+NH4]+

774.245123

261.1

[M+K]+

795.174458

260.2

[M+H-H2O]+

739.208560

256.3

[M+HCOO]-

801.209501

262.5

[M+CH3COO]-

815.225151

265.9

[M+Na-2H]-

777.185966

285.3

[M]+

756.21075142

268.4

[M]-

756.21184858

268.4

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

Schembl31236368

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe