PubChemLite - Ageloxime b (C26H40N5O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/CN3C=[N+](C4=NC=NC(=C43)NO)C)/C)CCC=C2C)C

InChI

InChI=1S/C26H40N5O/c1-18(12-15-31-17-30(6)24-22(31)23(29-32)27-16-28-24)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h8,12,16-17,20-21,32H,7,9-11,13-15H2,1-6H3,(H,27,28,29)/q+1/b18-12+/t20-,21-,25+,26+/m1/s1

InChIKey

MRWKJLOSJBCIOX-FGOPRVDBSA-N

Compound name

N-[7-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methylpurin-9-ium-6-yl]hydroxylamine

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]+	439.33055	213.3
[M+Na]+	461.31249	219.8
[M-H]-	437.31599	214.9
[M+NH4]+	456.35709	224.3
[M+K]+	477.28643	206.9
[M+H-H2O]+	421.32053	204.8
[M+HCOO]-	483.32147	222.5
[M+CH3COO]-	497.33712	227.8
[M+Na-2H]-	459.29794	214.9
[M]+	438.32272	211.7
[M]-	438.32382	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.33055

213.3

[M+Na]+

461.31249

219.8

[M-H]-

437.31599

214.9

[M+NH4]+

456.35709

224.3

[M+K]+

477.28643

206.9

[M+H-H2O]+

421.32053

204.8

[M+HCOO]-

483.32147

222.5

[M+CH3COO]-

497.33712

227.8

[M+Na-2H]-

459.29794

214.9

[M]+

438.32272

211.7

[M]-

438.32382

211.7

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

Ageloxime b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe