PubChemLite - 172882-01-8 (C26H32Cl2N3O4P)

Structural Information

Molecular Formula

SMILES

CC12CN3CC(C1=O)(CN(C2)C3C4=CC=C(C=C4)OP(=O)(N(CCCl)CCCl)OC5=CC=CC=C5)C

InChI

InChI=1S/C26H32Cl2N3O4P/c1-25-16-29-18-26(2,24(25)32)19-30(17-25)23(29)20-8-10-22(11-9-20)35-36(33,31(14-12-27)15-13-28)34-21-6-4-3-5-7-21/h3-11,23H,12-19H2,1-2H3

InChIKey

KVNATVNXLATZCK-UHFFFAOYSA-N

Compound name

2-[4-[bis(2-chloroethyl)amino-phenoxyphosphoryl]oxyphenyl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

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]+	552.15804	221.1
[M+Na]+	574.13998	222.8
[M-H]-	550.14348	218.5
[M+NH4]+	569.18458	233.5
[M+K]+	590.11392	219.2
[M+H-H2O]+	534.14802	207.1
[M+HCOO]-	596.14896	220.3
[M+CH3COO]-	610.16461	224.2
[M+Na-2H]-	572.12543	226.4
[M]+	551.15021	230.3
[M]-	551.15131	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.15804

221.1

[M+Na]+

574.13998

222.8

[M-H]-

550.14348

218.5

[M+NH4]+

569.18458

233.5

[M+K]+

590.11392

219.2

[M+H-H2O]+

534.14802

207.1

[M+HCOO]-

596.14896

220.3

[M+CH3COO]-

610.16461

224.2

[M+Na-2H]-

572.12543

226.4

[M]+

551.15021

230.3

[M]-

551.15131

230.3

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

172882-01-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe