PubChemLite - Schembl17148971 (C34H26O22)

Structural Information

Molecular Formula

SMILES

C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=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/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2

InChIKey

YKDNTEQLKGYZHT-UHFFFAOYSA-N

Compound name

[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate

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]+	787.09883	273.3
[M+Na]+	809.08077	278.6
[M-H]-	785.08427	272.6
[M+NH4]+	804.12537	275.3
[M+K]+	825.05471	267.4
[M+H-H2O]+	769.08881	262.1
[M+HCOO]-	831.08975	276.4
[M+CH3COO]-	845.10540	279.4
[M+Na-2H]-	807.06622	294.2
[M]+	786.09100	287.2
[M]-	786.09210	287.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.09883

273.3

[M+Na]+

809.08077

278.6

[M-H]-

785.08427

272.6

[M+NH4]+

804.12537

275.3

[M+K]+

825.05471

267.4

[M+H-H2O]+

769.08881

262.1

[M+HCOO]-

831.08975

276.4

[M+CH3COO]-

845.10540

279.4

[M+Na-2H]-

807.06622

294.2

[M]+

786.09100

287.2

[M]-

786.09210

287.2

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

Schembl17148971

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe