PubChemLite - Pitheduloside i (C30H48O5)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1O)C(=O)O)O)C)C)(C)C)O)C)C

InChI

InChI=1S/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-23(33)30(18,24(34)35)16-22(25)32/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)

InChIKey

CFKXWTNHIJAFNL-UHFFFAOYSA-N

Compound name

3,5,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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]+	489.35748	213.9
[M+Na]+	511.33942	219.6
[M+NH4]+	506.38402	228.1
[M+K]+	527.31336	204.4
[M-H]-	487.34292	214.3
[M+Na-2H]-	509.32487	216.9
[M]+	488.34965	215.6
[M]-	488.35075	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.35748

213.9

[M+Na]+

511.33942

219.6

[M+NH4]+

506.38402

228.1

[M+K]+

527.31336

204.4

[M-H]-

487.34292

214.3

[M+Na-2H]-

509.32487

216.9

[M]+

488.34965

215.6

[M]-

488.35075

215.6

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

Pitheduloside i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe