PubChemLite - Moronic acid (C30H46O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O

InChI

InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1

InChIKey

UMYJVVZWBKIXQQ-QALSDZMNSA-N

Compound name

(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-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]+	455.35198	209.6
[M+Na]+	477.33392	215.2
[M-H]-	453.33742	211.9
[M+NH4]+	472.37852	232.5
[M+K]+	493.30786	209.3
[M+H-H2O]+	437.34196	199.4
[M+HCOO]-	499.34290	208.7
[M+CH3COO]-	513.35855	214.9
[M+Na-2H]-	475.31937	209.7
[M]+	454.34415	202.7
[M]-	454.34525	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

209.6

[M+Na]+

477.33392

215.2

[M-H]-

453.33742

211.9

[M+NH4]+

472.37852

232.5

[M+K]+

493.30786

209.3

[M+H-H2O]+

437.34196

199.4

[M+HCOO]-

499.34290

208.7

[M+CH3COO]-

513.35855

214.9

[M+Na-2H]-

475.31937

209.7

[M]+

454.34415

202.7

[M]-

454.34525

202.7

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

Moronic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe