PubChemLite - Madasiatic acid (C30H48O5)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)C)O)O)C)O)C)C2C1C)C)C(=O)O

InChI

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

InChIKey

WRACWYWAPQQRKC-UHFFFAOYSA-N

Compound name

8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-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]+	489.35748	216.5
[M+Na]+	511.33942	222.7
[M+NH4]+	506.38402	229.7
[M+K]+	527.31336	208.7
[M-H]-	487.34292	217.1
[M+Na-2H]-	509.32487	217.8
[M]+	488.34965	218.1
[M]-	488.35075	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.35748

216.5

[M+Na]+

511.33942

222.7

[M+NH4]+

506.38402

229.7

[M+K]+

527.31336

208.7

[M-H]-

487.34292

217.1

[M+Na-2H]-

509.32487

217.8

[M]+

488.34965

218.1

[M]-

488.35075

218.1

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

Madasiatic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe