PubChemLite - Homopseudopteroxazole (C26H37NO)

Structural Information

Molecular Formula

SMILES

CCCCCC1=NC2=C(O1)C3=C4[C@H](CC[C@@H]3C)[C@H](C[C@H](C4=C2C)C=C(C)C)C

InChI

InChI=1S/C26H37NO/c1-7-8-9-10-21-27-25-18(6)23-19(13-15(2)3)14-17(5)20-12-11-16(4)22(24(20)23)26(25)28-21/h13,16-17,19-20H,7-12,14H2,1-6H3/t16-,17-,19+,20+/m0/s1

InChIKey

OZVSXKKOLMOAHF-RAUXBKROSA-N

Compound name

(1S,3aR,4S,6S)-1,4,7-trimethyl-6-(2-methylprop-1-enyl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole

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]+	380.29478	202.2
[M+Na]+	402.27672	209.3
[M-H]-	378.28022	206.1
[M+NH4]+	397.32132	217.6
[M+K]+	418.25066	203.1
[M+H-H2O]+	362.28476	194.2
[M+HCOO]-	424.28570	213.3
[M+CH3COO]-	438.30135	229.5
[M+Na-2H]-	400.26217	198.8
[M]+	379.28695	205.8
[M]-	379.28805	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.29478

202.2

[M+Na]+

402.27672

209.3

[M-H]-

378.28022

206.1

[M+NH4]+

397.32132

217.6

[M+K]+

418.25066

203.1

[M+H-H2O]+

362.28476

194.2

[M+HCOO]-

424.28570

213.3

[M+CH3COO]-

438.30135

229.5

[M+Na-2H]-

400.26217

198.8

[M]+

379.28695

205.8

[M]-

379.28805

205.8

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

Homopseudopteroxazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe