Ethoxymethyl-formyl-isopropyl-methyl-[?]carboxylic acid (C22H32O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H32O4/c1-5-26-12-21-10-16-14(4)6-7-17(16)20(11-23)9-15(21)8-18(13(2)3)22(20,21)19(24)25/h8,11,13-17H,5-7,9-10,12H2,1-4H3,(H,24,25)/t14?,15?,16?,17?,20-,21+,22?/m0/s1

InChIKey

KCSZDXMQMIYMQZ-LKMSHVHCSA-N

Compound name

(2R,9S)-2-(ethoxymethyl)-9-formyl-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]+	361.237346	190.9
[M+Na]+	383.219288	197.4
[M-H]-	359.222794	194.0
[M+NH4]+	378.263893	217.3
[M+K]+	399.193228	192.1
[M+H-H2O]+	343.227330	188.7
[M+HCOO]-	405.228271	203.0
[M+CH3COO]-	419.243921	216.8
[M+Na-2H]-	381.204736	188.2
[M]+	360.22952142	193.6
[M]-	360.23061858	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.237346

190.9

[M+Na]+

383.219288

197.4

[M-H]-

359.222794

194.0

[M+NH4]+

378.263893

217.3

[M+K]+

399.193228

192.1

[M+H-H2O]+

343.227330

188.7

[M+HCOO]-

405.228271

203.0

[M+CH3COO]-

419.243921

216.8

[M+Na-2H]-

381.204736

188.2

[M]+

360.22952142

193.6

[M]-

360.23061858

193.6

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

Ethoxymethyl-formyl-isopropyl-methyl-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe