PubChemLite - Benzoylgomisin p (C30H32O9)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]([C@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3

InChI

InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)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

UFCGDBKFOKKVAC-HYSLPFRTSA-N

Compound name

[(8R,9R,10S)-9-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-8-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	219.3
[M+Na]+	559.19387	222.8
[M+NH4]+	554.23847	220.8
[M+K]+	575.16781	219.4
[M-H]-	535.19737	220.6
[M+Na-2H]-	557.17932	217.4
[M]+	536.20410	220.2
[M]-	536.20520	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.21193

219.3

[M+Na]+

559.19387

222.8

[M+NH4]+

554.23847

220.8

[M+K]+

575.16781

219.4

[M-H]-

535.19737

220.6

[M+Na-2H]-

557.17932

217.4

[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.

Benzoylgomisin p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe