PubChemLite - (3beta,23xi)-3,23-dihydroxycycloart-24-en-26-oic acid (C30H48O4)

Structural Information

Molecular Formula

SMILES

CC(CC(/C=C(/C)\C(=O)O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C

InChI

InChI=1S/C30H48O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-24,31-32H,7-15,17H2,1-6H3,(H,33,34)/b19-16-

InChIKey

MZUPEDPADUBWHX-MNDPQUGUSA-N

Compound name

(Z)-4-hydroxy-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-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]+	473.36254	211.4
[M+Na]+	495.34448	217.1
[M+NH4]+	490.38908	224.7
[M+K]+	511.31842	207.4
[M-H]-	471.34798	218.8
[M+Na-2H]-	493.32993	215.9
[M]+	472.35471	216.0
[M]-	472.35581	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.36254

211.4

[M+Na]+

495.34448

217.1

[M+NH4]+

490.38908

224.7

[M+K]+

511.31842

207.4

[M-H]-

471.34798

218.8

[M+Na-2H]-

493.32993

215.9

[M]+

472.35471

216.0

[M]-

472.35581

216.0

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

(3beta,23xi)-3,23-dihydroxycycloart-24-en-26-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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