PubChemLite - Castacrenin c (C27H18O17)

Structural Information

Molecular Formula

SMILES

C1=C2C3=C(C(=C1O)O)OC(=O)C4=C3C(=C(C(=C4C5=C(C(=C(C6=C5C(=O)OC(=C6)C(C(C(CO)O)O)O)O)O)O)O)O)OC2=O

InChI

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

InChIKey

AQPVDJOZILVCEZ-UHFFFAOYSA-N

Compound name

6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-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	231.3
[M+Na]+	637.04362	237.1
[M-H]-	613.04712	231.8
[M+NH4]+	632.08822	235.3
[M+K]+	653.01756	232.3
[M+H-H2O]+	597.05166	227.3
[M+HCOO]-	659.05260	237.2
[M+CH3COO]-	673.06825	241.2
[M+Na-2H]-	635.02907	253.1
[M]+	614.05385	255.0
[M]-	614.05495	255.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.06168

231.3

[M+Na]+

637.04362

237.1

[M-H]-

613.04712

231.8

[M+NH4]+

632.08822

235.3

[M+K]+

653.01756

232.3

[M+H-H2O]+

597.05166

227.3

[M+HCOO]-

659.05260

237.2

[M+CH3COO]-

673.06825

241.2

[M+Na-2H]-

635.02907

253.1

[M]+

614.05385

255.0

[M]-

614.05495

255.0

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

Castacrenin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe