PubChemLite - Anwuweizic acid (C30H48O3)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(/C)\C(=O)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C

InChI

InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10-

InChIKey

KGELVXQPIUKGCO-JMIUGGIZSA-N

Compound name

(Z)-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic 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	215.4
[M+Na]+	479.34957	220.4
[M+NH4]+	474.39417	227.3
[M+K]+	495.32351	209.0
[M-H]-	455.35307	215.4
[M+Na-2H]-	477.33502	216.4
[M]+	456.35980	216.4
[M]-	456.36090	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.36763

215.4

[M+Na]+

479.34957

220.4

[M+NH4]+

474.39417

227.3

[M+K]+

495.32351

209.0

[M-H]-

455.35307

215.4

[M+Na-2H]-

477.33502

216.4

[M]+

456.35980

216.4

[M]-

456.36090

216.4

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

Anwuweizic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe