PubChemLite - Maytenonic acid (C30H48O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C

InChI

InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26+,27+,28-,29+,30-/m0/s1

InChIKey

WHWHDGKOSUKYOV-GDXNDQEESA-N

Compound name

(2R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-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]+	457.36763	210.8
[M+Na]+	479.34957	215.4
[M-H]-	455.35307	212.5
[M+NH4]+	474.39417	233.4
[M+K]+	495.32351	209.6
[M+H-H2O]+	439.35761	200.7
[M+HCOO]-	501.35855	208.4
[M+CH3COO]-	515.37420	215.5
[M+Na-2H]-	477.33502	209.9
[M]+	456.35980	202.4
[M]-	456.36090	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.36763

210.8

[M+Na]+

479.34957

215.4

[M-H]-

455.35307

212.5

[M+NH4]+

474.39417

233.4

[M+K]+

495.32351

209.6

[M+H-H2O]+

439.35761

200.7

[M+HCOO]-

501.35855

208.4

[M+CH3COO]-

515.37420

215.5

[M+Na-2H]-

477.33502

209.9

[M]+

456.35980

202.4

[M]-

456.36090

202.4

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

Maytenonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe