PubChemLite - Castacrenin a (C27H18O17)

Structural Information

Molecular Formula

SMILES

C1=C2C3=C(C(=C1O)O)OC(=O)C4=C3C(=C(C(=C4C5=C6C(=C(C(=C5O)O)O)C7C(C(C(O7)C(CO)O)O)OC6=O)O)O)OC2=O

InChI

InChI=1S/C27H18O17/c28-2-5(30)20-19(37)24-23(41-20)12-11(27(40)44-24)8(14(32)17(35)16(12)34)7-10-9-6-3(25(38)42-22(9)18(36)15(7)33)1-4(29)13(31)21(6)43-26(10)39/h1,5,19-20,23-24,28-37H,2H2

InChIKey

ORHDVCFHUVVLAU-UHFFFAOYSA-N

Compound name

5-[2-(1,2-dihydroxyethyl)-3,7,8,9-tetrahydroxy-5-oxo-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-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]+	615.06168	229.0
[M+Na]+	637.04362	231.7
[M+NH4]+	632.08822	230.4
[M+K]+	653.01756	239.2
[M-H]-	613.04712	225.2
[M+Na-2H]-	635.02907	246.1
[M]+	614.05385	228.4
[M]-	614.05495	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.06168

229.0

[M+Na]+

637.04362

231.7

[M+NH4]+

632.08822

230.4

[M+K]+

653.01756

239.2

[M-H]-

613.04712

225.2

[M+Na-2H]-

635.02907

246.1

[M]+

614.05385

228.4

[M]-

614.05495

228.4

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

Castacrenin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe