PubChemLite - Queretaroic acid (C30H48O4)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)CO)C(=O)O)C)C)C

InChI

InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)

InChIKey

CZWBKSDPBWNHGO-UHFFFAOYSA-N

Compound name

10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-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]+	473.36254	217.2
[M+Na]+	495.34448	221.8
[M-H]-	471.34798	216.7
[M+NH4]+	490.38908	238.1
[M+K]+	511.31842	215.9
[M+H-H2O]+	455.35252	208.2
[M+HCOO]-	517.35346	213.2
[M+CH3COO]-	531.36911	221.0
[M+Na-2H]-	493.32993	217.1
[M]+	472.35471	209.6
[M]-	472.35581	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.36254

217.2

[M+Na]+

495.34448

221.8

[M-H]-

471.34798

216.7

[M+NH4]+

490.38908

238.1

[M+K]+

511.31842

215.9

[M+H-H2O]+

455.35252

208.2

[M+HCOO]-

517.35346

213.2

[M+CH3COO]-

531.36911

221.0

[M+Na-2H]-

493.32993

217.1

[M]+

472.35471

209.6

[M]-

472.35581

209.6

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

Queretaroic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe