PubChemLite - Formyl-isopropyl-methyl-(nonoxymethyl)[?]carboxylic acid (C29H46O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H46O4/c1-5-6-7-8-9-10-11-14-33-19-28-17-23-21(4)12-13-24(23)27(18-30)16-22(28)15-25(20(2)3)29(27,28)26(31)32/h15,18,20-24H,5-14,16-17,19H2,1-4H3,(H,31,32)/t21?,22?,23?,24?,27-,28+,29?/m0/s1

InChIKey

ZCTXUTKEMFOJNH-OXHWSZDKSA-N

Compound name

(2R,9S)-9-formyl-5-methyl-2-(nonoxymethyl)-13-propan-2-yltetracyclo[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]+	459.34688	221.2
[M+Na]+	481.32882	224.4
[M-H]-	457.33232	222.6
[M+NH4]+	476.37342	243.4
[M+K]+	497.30276	217.8
[M+H-H2O]+	441.33686	217.9
[M+HCOO]-	503.33780	230.7
[M+CH3COO]-	517.35345	236.4
[M+Na-2H]-	479.31427	215.0
[M]+	458.33905	225.9
[M]-	458.34015	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.34688

221.2

[M+Na]+

481.32882

224.4

[M-H]-

457.33232

222.6

[M+NH4]+

476.37342

243.4

[M+K]+

497.30276

217.8

[M+H-H2O]+

441.33686

217.9

[M+HCOO]-

503.33780

230.7

[M+CH3COO]-

517.35345

236.4

[M+Na-2H]-

479.31427

215.0

[M]+

458.33905

225.9

[M]-

458.34015

225.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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