PubChemLite - Pterocaryanin b (C27H22O18)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(OC(C3C2OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O)CO

InChI

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

InChIKey

XFEDUHVHOZXTGB-UHFFFAOYSA-N

Compound name

[3,4,5,11,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-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]+	635.08788	250.4
[M+Na]+	657.06982	254.6
[M-H]-	633.07332	246.5
[M+NH4]+	652.11442	251.4
[M+K]+	673.04376	245.1
[M+H-H2O]+	617.07786	239.5
[M+HCOO]-	679.07880	253.0
[M+CH3COO]-	693.09445	256.7
[M+Na-2H]-	655.05527	269.7
[M]+	634.08005	259.9
[M]-	634.08115	259.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.08788

250.4

[M+Na]+

657.06982

254.6

[M-H]-

633.07332

246.5

[M+NH4]+

652.11442

251.4

[M+K]+

673.04376

245.1

[M+H-H2O]+

617.07786

239.5

[M+HCOO]-

679.07880

253.0

[M+CH3COO]-

693.09445

256.7

[M+Na-2H]-

655.05527

269.7

[M]+

634.08005

259.9

[M]-

634.08115

259.9

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

Pterocaryanin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe