PubChemLite - 13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione (C33H26O17)

Structural Information

Molecular Formula

SMILES

C1C2C(C(C(C(O2)OC3=CC(=C(C(=C3)O)C(=O)C4=CC=CC=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O

InChI

InChI=1S/C33H26O17/c34-15-6-12(7-16(35)22(15)23(38)11-4-2-1-3-5-11)48-33-29(44)28(43)30-19(49-33)10-47-31(45)13-8-17(36)24(39)26(41)20(13)21-14(32(46)50-30)9-18(37)25(40)27(21)42/h1-9,19,28-30,33-37,39-44H,10H2

InChIKey

RPZNIDVYYGUDPA-UHFFFAOYSA-N

Compound name

13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-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]+	695.12428	264.3
[M+Na]+	717.10622	270.2
[M-H]-	693.10972	261.8
[M+NH4]+	712.15082	266.1
[M+K]+	733.08016	258.9
[M+H-H2O]+	677.11426	251.1
[M+HCOO]-	739.11520	267.4
[M+CH3COO]-	753.13085	270.7
[M+Na-2H]-	715.09167	283.7
[M]+	694.11645	279.7
[M]-	694.11755	279.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.12428

264.3

[M+Na]+

717.10622

270.2

[M-H]-

693.10972

261.8

[M+NH4]+

712.15082

266.1

[M+K]+

733.08016

258.9

[M+H-H2O]+

677.11426

251.1

[M+HCOO]-

739.11520

267.4

[M+CH3COO]-

753.13085

270.7

[M+Na-2H]-

715.09167

283.7

[M]+

694.11645

279.7

[M]-

694.11755

279.7

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

13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe