PubChemLite - (-)-ageloxime d (C26H40N5O)

Structural Information

Molecular Formula

SMILES

C/C(=C\CN1C=[N+](C2=NC=NC(=C21)NO)C)/CC[C@@H]3C(=C)CC[C@H]4[C@]3(CCCC4(C)C)C

InChI

InChI=1S/C26H40N5O/c1-18(12-15-31-17-30(6)24-22(31)23(29-32)27-16-28-24)8-10-20-19(2)9-11-21-25(3,4)13-7-14-26(20,21)5/h12,16-17,20-21,32H,2,7-11,13-15H2,1,3-6H3,(H,27,28,29)/q+1/b18-12+/t20-,21-,26+/m1/s1

InChIKey

DPKZZZXQPZKTGJ-SYKKHXDTSA-N

Compound name

N-[7-[(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-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	213.2
[M+Na]+	461.31249	219.1
[M-H]-	437.31599	214.5
[M+NH4]+	456.35709	224.1
[M+K]+	477.28643	205.8
[M+H-H2O]+	421.32053	204.9
[M+HCOO]-	483.32147	221.2
[M+CH3COO]-	497.33712	227.5
[M+Na-2H]-	459.29794	214.0
[M]+	438.32272	209.5
[M]-	438.32382	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.33055

213.2

[M+Na]+

461.31249

219.1

[M-H]-

437.31599

214.5

[M+NH4]+

456.35709

224.1

[M+K]+

477.28643

205.8

[M+H-H2O]+

421.32053

204.9

[M+HCOO]-

483.32147

221.2

[M+CH3COO]-

497.33712

227.5

[M+Na-2H]-

459.29794

214.0

[M]+

438.32272

209.5

[M]-

438.32382

209.5

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

(-)-ageloxime d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe