PubChemLite - Castacrenin b (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(C(O7)CO)O)O)OC6=O)O)O)OC2=O

InChI

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

InChIKey

JTTVTHBGPVZKHW-UHFFFAOYSA-N

Compound name

6,7,13,14-tetrahydroxy-5-[3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]-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	229.2
[M+Na]+	637.04362	233.5
[M-H]-	613.04712	225.6
[M+NH4]+	632.08822	231.9
[M+K]+	653.01756	231.9
[M+H-H2O]+	597.05166	230.0
[M+HCOO]-	659.05260	234.0
[M+CH3COO]-	673.06825	238.1
[M+Na-2H]-	635.02907	250.9
[M]+	614.05385	245.0
[M]-	614.05495	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.06168

229.2

[M+Na]+

637.04362

233.5

[M-H]-

613.04712

225.6

[M+NH4]+

632.08822

231.9

[M+K]+

653.01756

231.9

[M+H-H2O]+

597.05166

230.0

[M+HCOO]-

659.05260

234.0

[M+CH3COO]-

673.06825

238.1

[M+Na-2H]-

635.02907

250.9

[M]+

614.05385

245.0

[M]-

614.05495

245.0

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

Castacrenin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe