Castavinol (C26H30O13)

Structural Information

Molecular Formula

SMILES

CC(=O)C1(C2C(C(O1)(OC3=CC(=CC(=C23)O)O)C4=CC(=C(C=C4)O)OC)OC5C(C(C(C(O5)CO)O)O)O)C

InChI

InChI=1S/C26H30O13/c1-10(28)25(2)19-18-14(31)7-12(29)8-16(18)38-26(39-25,11-4-5-13(30)15(6-11)35-3)23(19)37-24-22(34)21(33)20(32)17(9-27)36-24/h4-8,17,19-24,27,29-34H,9H2,1-3H3

InChIKey

JRJMBDKZBKOKEW-UHFFFAOYSA-N

Compound name

1-[3,5-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-11-methyl-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]ethanone

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]+	551.175916	222.0
[M+Na]+	573.157858	225.6
[M-H]-	549.161364	219.0
[M+NH4]+	568.202463	223.7
[M+K]+	589.131798	224.0
[M+H-H2O]+	533.165900	214.7
[M+HCOO]-	595.166841	225.9
[M+CH3COO]-	609.182491	230.3
[M+Na-2H]-	571.143306	241.4
[M]+	550.16809142	230.4
[M]-	550.16918858	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.175916

222.0

[M+Na]+

573.157858

225.6

[M-H]-

549.161364

219.0

[M+NH4]+

568.202463

223.7

[M+K]+

589.131798

224.0

[M+H-H2O]+

533.165900

214.7

[M+HCOO]-

595.166841

225.9

[M+CH3COO]-

609.182491

230.3

[M+Na-2H]-

571.143306

241.4

[M]+

550.16809142

230.4

[M]-

550.16918858

230.4

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

Castavinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe