Punicacortein b (C27H22O18)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OCC(C(C2C3C(C4=C(C(=C(C(=C4C(=O)O3)C5=C(C(=C(C=C5C(=O)O2)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C27H22O18/c28-7-1-5(2-8(29)15(7)32)25(40)43-4-10(31)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(30)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2

InChIKey

JYPJJOONMBTTAR-UHFFFAOYSA-N

Compound name

[3-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-2,3-dihydroxypropyl] 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]+	635.087876	248.9
[M+Na]+	657.069818	253.3
[M-H]-	633.073324	245.1
[M+NH4]+	652.114423	249.6
[M+K]+	673.043758	240.3
[M+H-H2O]+	617.077860	235.4
[M+HCOO]-	679.078801	251.3
[M+CH3COO]-	693.094451	254.9
[M+Na-2H]-	655.055266	263.7
[M]+	634.08005142	260.4
[M]-	634.08114858	260.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.087876

248.9

[M+Na]+

657.069818

253.3

[M-H]-

633.073324

245.1

[M+NH4]+

652.114423

249.6

[M+K]+

673.043758

240.3

[M+H-H2O]+

617.077860

235.4

[M+HCOO]-

679.078801

251.3

[M+CH3COO]-

693.094451

254.9

[M+Na-2H]-

655.055266

263.7

[M]+

634.08005142

260.4

[M]-

634.08114858

260.4

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

Punicacortein b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe