Phytolaccoside g (C35H54O11)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)O

InChI

InChI=1S/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)

InChIKey

UERRXLUEVHKNBY-UHFFFAOYSA-N

Compound name

11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

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]+	651.373916	252.2
[M+Na]+	673.355858	255.1
[M-H]-	649.359364	247.7
[M+NH4]+	668.400463	252.3
[M+K]+	689.329798	244.0
[M+H-H2O]+	633.363900	240.0
[M+HCOO]-	695.364841	254.1
[M+CH3COO]-	709.380491	257.8
[M+Na-2H]-	671.341306	273.4
[M]+	650.36609142	257.0
[M]-	650.36718858	257.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.373916

252.2

[M+Na]+

673.355858

255.1

[M-H]-

649.359364

247.7

[M+NH4]+

668.400463

252.3

[M+K]+

689.329798

244.0

[M+H-H2O]+

633.363900

240.0

[M+HCOO]-

695.364841

254.1

[M+CH3COO]-

709.380491

257.8

[M+Na-2H]-

671.341306

273.4

[M]+

650.36609142

257.0

[M]-

650.36718858

257.0

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

Phytolaccoside g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe