PubChemLite - Phytolaccasaponin g (C36H56O11)

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)OC

InChI

InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)

InChIKey

SFZVDNKTWPZIJG-UHFFFAOYSA-N

Compound name

11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-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-4a-carboxylic 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]+	665.38954	255.8
[M+Na]+	687.37148	258.8
[M-H]-	663.37498	251.5
[M+NH4]+	682.41608	255.9
[M+K]+	703.34542	246.9
[M+H-H2O]+	647.37952	243.5
[M+HCOO]-	709.38046	257.6
[M+CH3COO]-	723.39611	267.3
[M+Na-2H]-	685.35693	276.8
[M]+	664.38171	260.7
[M]-	664.38281	260.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.38954

255.8

[M+Na]+

687.37148

258.8

[M-H]-

663.37498

251.5

[M+NH4]+

682.41608

255.9

[M+K]+

703.34542

246.9

[M+H-H2O]+

647.37952

243.5

[M+HCOO]-

709.38046

257.6

[M+CH3COO]-

723.39611

267.3

[M+Na-2H]-

685.35693

276.8

[M]+

664.38171

260.7

[M]-

664.38281

260.7

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

Phytolaccasaponin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe