PubChemLite - Gomisin g (C30H32O9)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC

InChI

InChI=1S/C30H32O9/c1-16-12-18-13-20(33-3)24(34-4)26(35-5)22(18)23-19(14-21-25(27(23)36-6)38-15-37-21)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28?,30-/m0/s1

InChIKey

OFDWKHIQKPKRKY-HAILEXTNSA-N

Compound name

[(9S,10S)-10-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate

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]+	537.21193	216.2
[M+Na]+	559.19387	220.8
[M-H]-	535.19737	220.4
[M+NH4]+	554.23847	219.9
[M+K]+	575.16781	221.4
[M+H-H2O]+	519.20191	210.5
[M+HCOO]-	581.20285	220.4
[M+CH3COO]-	595.21850	251.4
[M+Na-2H]-	557.17932	211.0
[M]+	536.20410	220.2
[M]-	536.20520	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.21193

216.2

[M+Na]+

559.19387

220.8

[M-H]-

535.19737

220.4

[M+NH4]+

554.23847

219.9

[M+K]+

575.16781

221.4

[M+H-H2O]+

519.20191

210.5

[M+HCOO]-

581.20285

220.4

[M+CH3COO]-

595.21850

251.4

[M+Na-2H]-

557.17932

211.0

[M]+

536.20410

220.2

[M]-

536.20520

220.2

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

Gomisin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe