PubChemLite - Glucopiericidin b (C31H47NO9)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(C(C)/C=C(\C)/C=C/C/C(=C/CC1=C(C(=C(C(=N1)OC)OC)OC2C(C(C(C(O2)CO)O)O)O)C)/C)O

InChI

InChI=1S/C31H47NO9/c1-9-19(4)24(34)20(5)15-18(3)12-10-11-17(2)13-14-22-21(6)28(29(38-7)30(32-22)39-8)41-31-27(37)26(36)25(35)23(16-33)40-31/h9-10,12-13,15,20,23-27,31,33-37H,11,14,16H2,1-8H3/b12-10+,17-13+,18-15+,19-9+

InChIKey

WVZQNDRVLFQNNC-RUWVLUCPSA-N

Compound name

2-(hydroxymethyl)-6-[2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methylpyridin-4-yl]oxyoxane-3,4,5-triol

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]+	578.33238	242.2
[M+Na]+	600.31432	241.8
[M-H]-	576.31782	239.9
[M+NH4]+	595.35892	240.1
[M+K]+	616.28826	239.9
[M+H-H2O]+	560.32236	233.8
[M+HCOO]-	622.32330	244.1
[M+CH3COO]-	636.33895	254.9
[M+Na-2H]-	598.29977	227.8
[M]+	577.32455	245.1
[M]-	577.32565	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.33238

242.2

[M+Na]+

600.31432

241.8

[M-H]-

576.31782

239.9

[M+NH4]+

595.35892

240.1

[M+K]+

616.28826

239.9

[M+H-H2O]+

560.32236

233.8

[M+HCOO]-

622.32330

244.1

[M+CH3COO]-

636.33895

254.9

[M+Na-2H]-

598.29977

227.8

[M]+

577.32455

245.1

[M]-

577.32565

245.1

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

Glucopiericidin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe