PubChemLite - Formyl-isopropyl-methyl-(propoxymethyl)[?]carboxylic acid (C23H34O4)

Structural Information

Molecular Formula

SMILES

CCCOC[C@@]12CC3C(CCC3[C@@]4(C1(C(=CC2C4)C(C)C)C(=O)O)C=O)C

InChI

InChI=1S/C23H34O4/c1-5-8-27-13-22-11-17-15(4)6-7-18(17)21(12-24)10-16(22)9-19(14(2)3)23(21,22)20(25)26/h9,12,14-18H,5-8,10-11,13H2,1-4H3,(H,25,26)/t15?,16?,17?,18?,21-,22+,23?/m0/s1

InChIKey

VCWLZTPQSJYZJH-CTKMSWRWSA-N

Compound name

(2R,9S)-9-formyl-5-methyl-13-propan-2-yl-2-(propoxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-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]+	375.25298	195.3
[M+Na]+	397.23492	201.3
[M-H]-	373.23842	198.1
[M+NH4]+	392.27952	221.1
[M+K]+	413.20886	195.9
[M+H-H2O]+	357.24296	192.9
[M+HCOO]-	419.24390	207.0
[M+CH3COO]-	433.25955	219.6
[M+Na-2H]-	395.22037	192.1
[M]+	374.24515	198.3
[M]-	374.24625	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.25298

195.3

[M+Na]+

397.23492

201.3

[M-H]-

373.23842

198.1

[M+NH4]+

392.27952

221.1

[M+K]+

413.20886

195.9

[M+H-H2O]+

357.24296

192.9

[M+HCOO]-

419.24390

207.0

[M+CH3COO]-

433.25955

219.6

[M+Na-2H]-

395.22037

192.1

[M]+

374.24515

198.3

[M]-

374.24625

198.3

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

Formyl-isopropyl-methyl-(propoxymethyl)[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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