PubChemLite - 3alpha-3-hydroxytirucalla-7,24-dien-21-oic acid (C30H48O3)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O)C

InChI

InChI=1S/C30H48O3/c1-19(2)9-8-10-20(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/h9,11,20-22,24-25,31H,8,10,12-18H2,1-7H3,(H,32,33)

InChIKey

CGPBVNAIDFBRJG-UHFFFAOYSA-N

Compound name

2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-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	216.6
[M+Na]+	479.34957	219.4
[M-H]-	455.35307	216.9
[M+NH4]+	474.39417	236.5
[M+K]+	495.32351	213.0
[M+H-H2O]+	439.35761	211.8
[M+HCOO]-	501.35855	217.9
[M+CH3COO]-	515.37420	235.5
[M+Na-2H]-	477.33502	210.9
[M]+	456.35980	211.4
[M]-	456.36090	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.36763

216.6

[M+Na]+

479.34957

219.4

[M-H]-

455.35307

216.9

[M+NH4]+

474.39417

236.5

[M+K]+

495.32351

213.0

[M+H-H2O]+

439.35761

211.8

[M+HCOO]-

501.35855

217.9

[M+CH3COO]-

515.37420

235.5

[M+Na-2H]-

477.33502

210.9

[M]+

456.35980

211.4

[M]-

456.36090

211.4

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

3alpha-3-hydroxytirucalla-7,24-dien-21-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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