PubChemLite - [(1s,3s,6s,7s,8r,9s)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^1,5]dodecan-9-yl] dihydrogen phosphate (C20H31N2O6P)

Structural Information

Molecular Formula

SMILES

CN[C@H]1C[C@]23CC[C@@H]([C@H](C2)[C@@H]([C@@H](N3C1)CC4=CC=C(C=C4)OC)O)OP(=O)(O)O

InChI

InChI=1S/C20H31N2O6P/c1-21-14-10-20-8-7-18(28-29(24,25)26)16(11-20)19(23)17(22(20)12-14)9-13-3-5-15(27-2)6-4-13/h3-6,14,16-19,21,23H,7-12H2,1-2H3,(H2,24,25,26)/t14-,16-,17-,18-,19-,20+/m0/s1

InChIKey

CIISYBZFZSWZLX-KKMIJOEASA-N

Compound name

[(1S,3S,6S,7S,8R,9S)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-5-azatricyclo[6.3.1.01,5]dodecan-9-yl] dihydrogen phosphate

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]+	427.19928	198.2
[M+Na]+	449.18122	200.1
[M-H]-	425.18472	197.8
[M+NH4]+	444.22582	210.4
[M+K]+	465.15516	197.5
[M+H-H2O]+	409.18926	189.0
[M+HCOO]-	471.19020	211.3
[M+CH3COO]-	485.20585	225.0
[M+Na-2H]-	447.16667	197.3
[M]+	426.19145	195.8
[M]-	426.19255	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.19928

198.2

[M+Na]+

449.18122

200.1

[M-H]-

425.18472

197.8

[M+NH4]+

444.22582

210.4

[M+K]+

465.15516

197.5

[M+H-H2O]+

409.18926

189.0

[M+HCOO]-

471.19020

211.3

[M+CH3COO]-

485.20585

225.0

[M+Na-2H]-

447.16667

197.3

[M]+

426.19145

195.8

[M]-

426.19255

195.8

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

[(1s,3s,6s,7s,8r,9s)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^1,5]dodecan-9-yl] dihydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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