PubChemLite - Formyl-(isobutoxymethyl)-isopropyl-methyl-[?]carboxylic acid (C24H36O4)

Structural Information

Molecular Formula

SMILES

CC1CCC2C1C[C@]3(C4C[C@]2(C3(C(=C4)C(C)C)C(=O)O)C=O)COCC(C)C

InChI

InChI=1S/C24H36O4/c1-14(2)11-28-13-23-10-18-16(5)6-7-19(18)22(12-25)9-17(23)8-20(15(3)4)24(22,23)21(26)27/h8,12,14-19H,6-7,9-11,13H2,1-5H3,(H,26,27)/t16?,17?,18?,19?,22-,23+,24?/m0/s1

InChIKey

QNNWHMYIRRIZGP-RMIXZJQISA-N

Compound name

(2R,9S)-9-formyl-5-methyl-2-(2-methylpropoxymethyl)-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]+	389.26863	199.9
[M+Na]+	411.25057	205.1
[M-H]-	387.25407	202.6
[M+NH4]+	406.29517	225.0
[M+K]+	427.22451	200.1
[M+H-H2O]+	371.25861	197.9
[M+HCOO]-	433.25955	210.2
[M+CH3COO]-	447.27520	223.3
[M+Na-2H]-	409.23602	195.2
[M]+	388.26080	202.6
[M]-	388.26190	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.26863

199.9

[M+Na]+

411.25057

205.1

[M-H]-

387.25407

202.6

[M+NH4]+

406.29517

225.0

[M+K]+

427.22451

200.1

[M+H-H2O]+

371.25861

197.9

[M+HCOO]-

433.25955

210.2

[M+CH3COO]-

447.27520

223.3

[M+Na-2H]-

409.23602

195.2

[M]+

388.26080

202.6

[M]-

388.26190

202.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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