PubChemLite - 2882156-63-8 (C24H22NO3P)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC3=C2C4=C(N3CCCCP(=O)(O)O)C=CC5=CC=CC=C54

InChI

InChI=1S/C24H22NO3P/c26-29(27,28)16-6-5-15-25-21-13-11-17-7-1-3-9-19(17)23(21)24-20-10-4-2-8-18(20)12-14-22(24)25/h1-4,7-14H,5-6,15-16H2,(H2,26,27,28)

InChIKey

URTTXDLGCGWBOY-UHFFFAOYSA-N

Compound name

4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)butylphosphonic acid

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]+	404.14101	200.2
[M+Na]+	426.12295	209.2
[M-H]-	402.12645	202.9
[M+NH4]+	421.16755	214.4
[M+K]+	442.09689	201.8
[M+H-H2O]+	386.13099	189.2
[M+HCOO]-	448.13193	220.8
[M+CH3COO]-	462.14758	209.1
[M+Na-2H]-	424.10840	203.7
[M]+	403.13318	204.9
[M]-	403.13428	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.14101

200.2

[M+Na]+

426.12295

209.2

[M-H]-

402.12645

202.9

[M+NH4]+

421.16755

214.4

[M+K]+

442.09689

201.8

[M+H-H2O]+

386.13099

189.2

[M+HCOO]-

448.13193

220.8

[M+CH3COO]-

462.14758

209.1

[M+Na-2H]-

424.10840

203.7

[M]+

403.13318

204.9

[M]-

403.13428

204.9

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

2882156-63-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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