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

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)C(=O)NC5CCCCC5

InChI

InChI=1S/C26H37NO4/c1-15(2)21-11-17-12-24(14-28)20-10-9-16(3)19(20)13-25(17,26(21,24)23(30)31)22(29)27-18-7-5-4-6-8-18/h11,14-20H,4-10,12-13H2,1-3H3,(H,27,29)(H,30,31)/t16-,17?,19-,20-,24+,25?,26+/m1/s1

InChIKey

QLQVPQVVTMLDNE-LCTFQANOSA-N

Compound name

(1S,4R,5R,8R,9S)-2-(cyclohexylcarbamoyl)-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	206.3
[M+Na]+	450.26147	208.4
[M-H]-	426.26497	210.9
[M+NH4]+	445.30607	228.7
[M+K]+	466.23541	202.9
[M+H-H2O]+	410.26951	202.6
[M+HCOO]-	472.27045	214.1
[M+CH3COO]-	486.28610	230.2
[M+Na-2H]-	448.24692	200.3
[M]+	427.27170	201.7
[M]-	427.27280	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.27953

206.3

[M+Na]+

450.26147

208.4

[M-H]-

426.26497

210.9

[M+NH4]+

445.30607

228.7

[M+K]+

466.23541

202.9

[M+H-H2O]+

410.26951

202.6

[M+HCOO]-

472.27045

214.1

[M+CH3COO]-

486.28610

230.2

[M+Na-2H]-

448.24692

200.3

[M]+

427.27170

201.7

[M]-

427.27280

201.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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