PubChemLite - Refchem:1049430 (C30H44O3)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C(=CC5(C)C)C=O)C)C)C(=O)O

InChI

InChI=1S/C30H44O3/c1-18(2)20-10-13-30(25(32)33)15-14-27(5)21(24(20)30)8-9-23-28(27,6)12-11-22-26(3,4)16-19(17-31)29(22,23)7/h16-17,20-24H,1,8-15H2,2-7H3,(H,32,33)/t20-,21?,22-,23?,24?,27+,28+,29-,30-/m0/s1

InChIKey

GUPQNHIGLNUBOG-HYYJCJJOSA-N

Compound name

(1R,2R,5S,8R,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-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]+	453.33632	213.0
[M+Na]+	475.31826	219.1
[M-H]-	451.32176	216.1
[M+NH4]+	470.36286	238.0
[M+K]+	491.29220	210.8
[M+H-H2O]+	435.32630	207.8
[M+HCOO]-	497.32724	215.8
[M+CH3COO]-	511.34289	235.9
[M+Na-2H]-	473.30371	208.2
[M]+	452.32849	208.4
[M]-	452.32959	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.33632

213.0

[M+Na]+

475.31826

219.1

[M-H]-

451.32176

216.1

[M+NH4]+

470.36286

238.0

[M+K]+

491.29220

210.8

[M+H-H2O]+

435.32630

207.8

[M+HCOO]-

497.32724

215.8

[M+CH3COO]-

511.34289

235.9

[M+Na-2H]-

473.30371

208.2

[M]+

452.32849

208.4

[M]-

452.32959

208.4

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

Refchem:1049430

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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