Formyl-isopropyl-methyl-(octoxymethyl)[?]carboxylic acid (C28H44O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H44O4/c1-5-6-7-8-9-10-13-32-18-27-16-22-20(4)11-12-23(22)26(17-29)15-21(27)14-24(19(2)3)28(26,27)25(30)31/h14,17,19-23H,5-13,15-16,18H2,1-4H3,(H,30,31)/t20?,21?,22?,23?,26-,27+,28?/m0/s1

InChIKey

MFPNVTCFJOMZFZ-OLMCBPJVSA-N

Compound name

(2R,9S)-9-formyl-5-methyl-2-(octoxymethyl)-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]+	445.331246	216.9
[M+Na]+	467.313188	220.6
[M-H]-	443.316694	218.6
[M+NH4]+	462.357793	239.7
[M+K]+	483.287128	214.2
[M+H-H2O]+	427.321230	213.8
[M+HCOO]-	489.322171	226.8
[M+CH3COO]-	503.337821	233.6
[M+Na-2H]-	465.298636	211.2
[M]+	444.32342142	221.3
[M]-	444.32451858	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.331246

216.9

[M+Na]+

467.313188

220.6

[M-H]-

443.316694

218.6

[M+NH4]+

462.357793

239.7

[M+K]+

483.287128

214.2

[M+H-H2O]+

427.321230

213.8

[M+HCOO]-

489.322171

226.8

[M+CH3COO]-

503.337821

233.6

[M+Na-2H]-

465.298636

211.2

[M]+

444.32342142

221.3

[M]-

444.32451858

221.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe