PubChemLite - Cyclohexoxyiminomethyl-formyl-isopropyl-methyl-[?]carboxylic acid (C26H37NO4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@@H]1CC3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)C=NOC5CCCCC5

InChI

InChI=1S/C26H37NO4/c1-16(2)22-11-18-12-25(15-28)21-10-9-17(3)20(21)13-24(18,26(22,25)23(29)30)14-27-31-19-7-5-4-6-8-19/h11,14-21H,4-10,12-13H2,1-3H3,(H,29,30)/t17-,18+,20-,21-,24?,25+,26-/m1/s1

InChIKey

DLWRDRDEEBDOMZ-ZEBVUZBRSA-N

Compound name

(1R,4R,5R,8R,9S,11R)-2-(cyclohexyloxyiminomethyl)-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]+	428.27953	205.7
[M+Na]+	450.26147	208.5
[M-H]-	426.26497	211.6
[M+NH4]+	445.30607	228.7
[M+K]+	466.23541	203.0
[M+H-H2O]+	410.26951	201.0
[M+HCOO]-	472.27045	216.0
[M+CH3COO]-	486.28610	231.4
[M+Na-2H]-	448.24692	200.9
[M]+	427.27170	203.3
[M]-	427.27280	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.27953

205.7

[M+Na]+

450.26147

208.5

[M-H]-

426.26497

211.6

[M+NH4]+

445.30607

228.7

[M+K]+

466.23541

203.0

[M+H-H2O]+

410.26951

201.0

[M+HCOO]-

472.27045

216.0

[M+CH3COO]-

486.28610

231.4

[M+Na-2H]-

448.24692

200.9

[M]+

427.27170

203.3

[M]-

427.27280

203.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe