PubChemLite - Schembl6697266 (C31H40ClN2O6P)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OP(=O)(OCCCC1=CC2=C(C=C1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)C4CC4)OC(C)(C)C

InChI

InChI=1S/C31H40ClN2O6P/c1-30(2,3)39-41(37,40-31(4,5)6)38-17-7-8-21-11-16-27-25(18-21)28(35)26(20-34(27)24-14-15-24)29(36)33-19-22-9-12-23(32)13-10-22/h9-13,16,18,20,24H,7-8,14-15,17,19H2,1-6H3,(H,33,36)

InChIKey

NIOAHOLWDGWENB-UHFFFAOYSA-N

Compound name

ditert-butyl 3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-cyclopropyl-4-oxoquinolin-6-yl]propyl phosphate

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]+	603.23854	243.5
[M+Na]+	625.22048	248.5
[M-H]-	601.22398	250.8
[M+NH4]+	620.26508	242.6
[M+K]+	641.19442	243.9
[M+H-H2O]+	585.22852	232.3
[M+HCOO]-	647.22946	257.6
[M+CH3COO]-	661.24511	262.2
[M+Na-2H]-	623.20593	243.1
[M]+	602.23071	256.0
[M]-	602.23181	256.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.23854

243.5

[M+Na]+

625.22048

248.5

[M-H]-

601.22398

250.8

[M+NH4]+

620.26508

242.6

[M+K]+

641.19442

243.9

[M+H-H2O]+

585.22852

232.3

[M+HCOO]-

647.22946

257.6

[M+CH3COO]-

661.24511

262.2

[M+Na-2H]-

623.20593

243.1

[M]+

602.23071

256.0

[M]-

602.23181

256.0

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

Schembl6697266

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe