PubChemLite - 139108-65-9 (C26H36Cl2N6O2)

Structural Information

Molecular Formula

SMILES

CCCCCCC1C(C(=O)N1NC2=NN=C(C3=CC=CC=C32)NN4C(C(C4=O)Cl)CCCCCC)Cl

InChI

InChI=1S/C26H36Cl2N6O2/c1-3-5-7-9-15-19-21(27)25(35)33(19)31-23-17-13-11-12-14-18(17)24(30-29-23)32-34-20(22(28)26(34)36)16-10-8-6-4-2/h11-14,19-22H,3-10,15-16H2,1-2H3,(H,29,31)(H,30,32)

InChIKey

PDSVLHLYVYBGLA-UHFFFAOYSA-N

Compound name

3-chloro-1-[[4-[(3-chloro-2-hexyl-4-oxoazetidin-1-yl)amino]phthalazin-1-yl]amino]-4-hexylazetidin-2-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]+	535.23494	221.3
[M+Na]+	557.21688	225.0
[M-H]-	533.22038	222.7
[M+NH4]+	552.26148	212.5
[M+K]+	573.19082	223.0
[M+H-H2O]+	517.22492	199.3
[M+HCOO]-	579.22586	223.8
[M+CH3COO]-	593.24151	258.6
[M+Na-2H]-	555.20233	216.9
[M]+	534.22711	242.1
[M]-	534.22821	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.23494

221.3

[M+Na]+

557.21688

225.0

[M-H]-

533.22038

222.7

[M+NH4]+

552.26148

212.5

[M+K]+

573.19082

223.0

[M+H-H2O]+

517.22492

199.3

[M+HCOO]-

579.22586

223.8

[M+CH3COO]-

593.24151

258.6

[M+Na-2H]-

555.20233

216.9

[M]+

534.22711

242.1

[M]-

534.22821

242.1

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

139108-65-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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