PubChemLite - Phytolaccinic acid (C31H48O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)

InChIKey

YAGYBNOEVSEGSL-UHFFFAOYSA-N

Compound name

10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-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]+	517.35238	221.2
[M+Na]+	539.33432	225.6
[M+NH4]+	534.37892	234.6
[M+K]+	555.30826	210.7
[M-H]-	515.33782	220.9
[M+Na-2H]-	537.31977	223.9
[M]+	516.34455	222.3
[M]-	516.34565	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.35238

221.2

[M+Na]+

539.33432

225.6

[M+NH4]+

534.37892

234.6

[M+K]+

555.30826

210.7

[M-H]-

515.33782

220.9

[M+Na-2H]-

537.31977

223.9

[M]+

516.34455

222.3

[M]-

516.34565

222.3

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

Phytolaccinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe