PubChemLite - Phytolaccatoxin (C30H46O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H46O7/c1-25(23(34)35)10-12-30(24(36)37)13-11-28(4)17(18(30)14-25)6-7-21-26(2)15-19(32)22(33)27(3,16-31)20(26)8-9-29(21,28)5/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37)

InChIKey

OWODMVTTWPVWQA-UHFFFAOYSA-N

Compound name

10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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]+	519.33162	224.5
[M+Na]+	541.31356	228.6
[M-H]-	517.31706	221.4
[M+NH4]+	536.35816	242.2
[M+K]+	557.28750	224.7
[M+H-H2O]+	501.32160	218.4
[M+HCOO]-	563.32254	217.0
[M+CH3COO]-	577.33819	240.8
[M+Na-2H]-	539.29901	224.7
[M]+	518.32379	218.1
[M]-	518.32489	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.33162

224.5

[M+Na]+

541.31356

228.6

[M-H]-

517.31706

221.4

[M+NH4]+

536.35816

242.2

[M+K]+

557.28750

224.7

[M+H-H2O]+

501.32160

218.4

[M+HCOO]-

563.32254

217.0

[M+CH3COO]-

577.33819

240.8

[M+Na-2H]-

539.29901

224.7

[M]+

518.32379

218.1

[M]-

518.32489

218.1

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

Phytolaccatoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe