PubChemLite - Brn 5367567 (C23H28ClN2O7P)

Structural Information

Molecular Formula

SMILES

C1COCCOC2=CC=CC=C2OP(=O)(OC3=CC=CC=C3OCCO1)N(CCC#N)CCCl

InChI

InChI=1S/C23H28ClN2O7P/c24-10-13-26(12-5-11-25)34(27)32-22-8-3-1-6-20(22)30-18-16-28-14-15-29-17-19-31-21-7-2-4-9-23(21)33-34/h1-4,6-9H,5,10,12-19H2

InChIKey

SXNIIUHIPKJVSJ-UHFFFAOYSA-N

Compound name

3-[2-chloroethyl-(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-yl)amino]propanenitrile

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]+	511.13954	212.1
[M+Na]+	533.12148	219.6
[M-H]-	509.12498	216.0
[M+NH4]+	528.16608	212.0
[M+K]+	549.09542	219.4
[M+H-H2O]+	493.12952	199.3
[M+HCOO]-	555.13046	219.8
[M+CH3COO]-	569.14611	240.6
[M+Na-2H]-	531.10693	213.8
[M]+	510.13171	209.8
[M]-	510.13281	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.13954

212.1

[M+Na]+

533.12148

219.6

[M-H]-

509.12498

216.0

[M+NH4]+

528.16608

212.0

[M+K]+

549.09542

219.4

[M+H-H2O]+

493.12952

199.3

[M+HCOO]-

555.13046

219.8

[M+CH3COO]-

569.14611

240.6

[M+Na-2H]-

531.10693

213.8

[M]+

510.13171

209.8

[M]-

510.13281

209.8

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

Brn 5367567

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe