PubChemLite - 1-adamantylphosphonyldibenzo-17-crown-6 (C28H35O7P)

Structural Information

Molecular Formula

SMILES

C1COCCOC2=CC=CC=C2OP(=O)(OC3=CC=CC=C3OCCO1)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C28H35O7P/c29-36(28-18-21-15-22(19-28)17-23(16-21)20-28)34-26-7-3-1-5-24(26)32-13-11-30-9-10-31-12-14-33-25-6-2-4-8-27(25)35-36/h1-8,21-23H,9-20H2

InChIKey

RMZLRKVLXOWLQC-UHFFFAOYSA-N

Compound name

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

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]+	515.21932	203.3
[M+Na]+	537.20126	200.6
[M-H]-	513.20476	202.8
[M+NH4]+	532.24586	207.3
[M+K]+	553.17520	206.1
[M+H-H2O]+	497.20930	190.2
[M+HCOO]-	559.21024	199.3
[M+CH3COO]-	573.22589	204.7
[M+Na-2H]-	535.18671	205.4
[M]+	514.21149	198.5
[M]-	514.21259	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.21932

203.3

[M+Na]+

537.20126

200.6

[M-H]-

513.20476

202.8

[M+NH4]+

532.24586

207.3

[M+K]+

553.17520

206.1

[M+H-H2O]+

497.20930

190.2

[M+HCOO]-

559.21024

199.3

[M+CH3COO]-

573.22589

204.7

[M+Na-2H]-

535.18671

205.4

[M]+

514.21149

198.5

[M]-

514.21259

198.5

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

1-adamantylphosphonyldibenzo-17-crown-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe