Formyl-(heptoxymethyl)-isopropyl-methyl-[?]carboxylic acid (C27H42O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H42O4/c1-5-6-7-8-9-12-31-17-26-15-21-19(4)10-11-22(21)25(16-28)14-20(26)13-23(18(2)3)27(25,26)24(29)30/h13,16,18-22H,5-12,14-15,17H2,1-4H3,(H,29,30)/t19?,20?,21?,22?,25-,26+,27?/m0/s1

InChIKey

OBTKWYMDDLEBMJ-FWYAUPOHSA-N

Compound name

(2R,9S)-9-formyl-2-(heptoxymethyl)-5-methyl-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]+	431.315596	212.7
[M+Na]+	453.297538	216.8
[M-H]-	429.301044	214.6
[M+NH4]+	448.342143	236.0
[M+K]+	469.271478	210.6
[M+H-H2O]+	413.305580	209.6
[M+HCOO]-	475.306521	222.9
[M+CH3COO]-	489.322171	230.8
[M+Na-2H]-	451.282986	207.5
[M]+	430.30777142	216.7
[M]-	430.30886858	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.315596

212.7

[M+Na]+

453.297538

216.8

[M-H]-

429.301044

214.6

[M+NH4]+

448.342143

236.0

[M+K]+

469.271478

210.6

[M+H-H2O]+

413.305580

209.6

[M+HCOO]-

475.306521

222.9

[M+CH3COO]-

489.322171

230.8

[M+Na-2H]-

451.282986

207.5

[M]+

430.30777142

216.7

[M]-

430.30886858

216.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe