PubChemLite - Amooranin (C30H46O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(CCC(=O)C3(C)C)CO

InChI

InChI=1S/C30H46O4/c1-25(2)13-15-29(24(33)34)16-14-27(5)19(20(29)17-25)7-8-22-28(27,6)11-9-21-26(3,4)23(32)10-12-30(21,22)18-31/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22-,27+,28+,29-,30+/m0/s1

InChIKey

SEOWASFHYNYGBU-RHXAIUOTSA-N

Compound name

(4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-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]+	471.34688	214.5
[M+Na]+	493.32882	221.0
[M+NH4]+	488.37342	229.7
[M+K]+	509.30276	204.2
[M-H]-	469.33232	216.0
[M+Na-2H]-	491.31427	218.6
[M]+	470.33905	216.6
[M]-	470.34015	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.34688

214.5

[M+Na]+

493.32882

221.0

[M+NH4]+

488.37342

229.7

[M+K]+

509.30276

204.2

[M-H]-

469.33232

216.0

[M+Na-2H]-

491.31427

218.6

[M]+

470.33905

216.6

[M]-

470.34015

216.6

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

Amooranin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe