PubChemLite - 5'-methoxycastavinol (C27H32O14)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H32O14/c1-10(29)26(2)19-18-13(31)7-12(30)8-14(18)40-27(41-26,11-5-15(36-3)20(32)16(6-11)37-4)24(19)39-25-23(35)22(34)21(33)17(9-28)38-25/h5-8,17,19,21-25,28,30-35H,9H2,1-4H3

InChIKey

DHJQGIFMZKHMDS-UHFFFAOYSA-N

Compound name

1-[3,5-dihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-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]+	581.18648	226.6
[M+Na]+	603.16842	230.3
[M-H]-	579.17192	223.8
[M+NH4]+	598.21302	228.3
[M+K]+	619.14236	228.1
[M+H-H2O]+	563.17646	219.8
[M+HCOO]-	625.17740	230.4
[M+CH3COO]-	639.19305	234.7
[M+Na-2H]-	601.15387	246.3
[M]+	580.17865	234.8
[M]-	580.17975	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.18648

226.6

[M+Na]+

603.16842

230.3

[M-H]-

579.17192

223.8

[M+NH4]+

598.21302

228.3

[M+K]+

619.14236

228.1

[M+H-H2O]+

563.17646

219.8

[M+HCOO]-

625.17740

230.4

[M+CH3COO]-

639.19305

234.7

[M+Na-2H]-

601.15387

246.3

[M]+

580.17865

234.8

[M]-

580.17975

234.8

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

5'-methoxycastavinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe