PubChemLite - 136370-89-3 (C28H36NO7P)

Structural Information

Molecular Formula

SMILES

C1COCCOC2=CC=CC=C2OP(=O)(OC3=CC=CC=C3OCCO1)NC45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C28H36NO7P/c30-37(29-28-18-21-15-22(19-28)17-23(16-21)20-28)35-26-7-3-1-5-24(26)33-13-11-31-9-10-32-12-14-34-25-6-2-4-8-27(25)36-37/h1-8,21-23H,9-20H2,(H,29,30)

InChIKey

MEFOURSVYHQCKN-UHFFFAOYSA-N

Compound name

N-(1-adamantyl)-3-oxo-2,4,11,14,17,20-hexaoxa-3lambda5-phosphatricyclo[19.4.0.05,10]pentacosa-1(25),5,7,9,21,23-hexaen-3-amine

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]+	530.23024	204.8
[M+Na]+	552.21218	201.4
[M-H]-	528.21568	204.1
[M+NH4]+	547.25678	208.0
[M+K]+	568.18612	207.2
[M+H-H2O]+	512.22022	191.9
[M+HCOO]-	574.22116	201.6
[M+CH3COO]-	588.23681	205.8
[M+Na-2H]-	550.19763	208.1
[M]+	529.22241	199.8
[M]-	529.22351	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.23024

204.8

[M+Na]+

552.21218

201.4

[M-H]-

528.21568

204.1

[M+NH4]+

547.25678

208.0

[M+K]+

568.18612

207.2

[M+H-H2O]+

512.22022

191.9

[M+HCOO]-

574.22116

201.6

[M+CH3COO]-

588.23681

205.8

[M+Na-2H]-

550.19763

208.1

[M]+

529.22241

199.8

[M]-

529.22351

199.8

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

136370-89-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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