PubChemLite - Formyl-(isopentyloxymethyl)-isopropyl-methyl-[?]carboxylic acid (C25H38O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H38O4/c1-15(2)8-9-29-14-24-12-19-17(5)6-7-20(19)23(13-26)11-18(24)10-21(16(3)4)25(23,24)22(27)28/h10,13,15-20H,6-9,11-12,14H2,1-5H3,(H,27,28)/t17?,18?,19?,20?,23-,24+,25?/m0/s1

InChIKey

FWHHUDSACJNQID-PRTXOJNCSA-N

Compound name

(2R,9S)-9-formyl-5-methyl-2-(3-methylbutoxymethyl)-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]+	403.28428	204.3
[M+Na]+	425.26622	209.0
[M-H]-	401.26972	206.7
[M+NH4]+	420.31082	228.8
[M+K]+	441.24016	203.8
[M+H-H2O]+	385.27426	202.1
[M+HCOO]-	447.27520	214.2
[M+CH3COO]-	461.29085	226.1
[M+Na-2H]-	423.25167	199.1
[M]+	402.27645	207.2
[M]-	402.27755	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.28428

204.3

[M+Na]+

425.26622

209.0

[M-H]-

401.26972

206.7

[M+NH4]+

420.31082

228.8

[M+K]+

441.24016

203.8

[M+H-H2O]+

385.27426

202.1

[M+HCOO]-

447.27520

214.2

[M+CH3COO]-

461.29085

226.1

[M+Na-2H]-

423.25167

199.1

[M]+

402.27645

207.2

[M]-

402.27755

207.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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