PubChemLite - [(e)-cyclohexylmethoxyiminomethyl]-formyl-isopropyl-methyl-[?]carboxylic acid (C27H39NO4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)C=NOCC5CCCCC5

InChI

InChI=1S/C27H39NO4/c1-17(2)23-11-20-12-26(16-29)22-10-9-18(3)21(22)13-25(20,27(23,26)24(30)31)15-28-32-14-19-7-5-4-6-8-19/h11,15-22H,4-10,12-14H2,1-3H3,(H,30,31)/t18-,20+,21-,22-,25+,26+,27-/m1/s1

InChIKey

WHRMLJPTTVTFKA-YWRIZICJSA-N

Compound name

(1R,2S,4R,5R,8R,9S,11R)-2-(cyclohexylmethoxyiminomethyl)-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]+	442.29518	209.9
[M+Na]+	464.27712	212.2
[M-H]-	440.28062	215.5
[M+NH4]+	459.32172	232.3
[M+K]+	480.25106	206.5
[M+H-H2O]+	424.28516	205.0
[M+HCOO]-	486.28610	219.8
[M+CH3COO]-	500.30175	234.2
[M+Na-2H]-	462.26257	204.6
[M]+	441.28735	207.7
[M]-	441.28845	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.29518

209.9

[M+Na]+

464.27712

212.2

[M-H]-

440.28062

215.5

[M+NH4]+

459.32172

232.3

[M+K]+

480.25106

206.5

[M+H-H2O]+

424.28516

205.0

[M+HCOO]-

486.28610

219.8

[M+CH3COO]-

500.30175

234.2

[M+Na-2H]-

462.26257

204.6

[M]+

441.28735

207.7

[M]-

441.28845

207.7

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

[(e)-cyclohexylmethoxyiminomethyl]-formyl-isopropyl-methyl-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe