PubChemLite - Schembl6699753 (C29H38ClN2O6P)

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)C)OC(C)(C)C

InChI

InChI=1S/C29H38ClN2O6P/c1-28(2,3)37-39(35,38-29(4,5)6)36-16-8-9-20-12-15-25-23(17-20)26(33)24(19-32(25)7)27(34)31-18-21-10-13-22(30)14-11-21/h10-15,17,19H,8-9,16,18H2,1-7H3,(H,31,34)

InChIKey

RUFROXIIXPMFJK-UHFFFAOYSA-N

Compound name

ditert-butyl 3-[3-[(4-chlorophenyl)methylcarbamoyl]-1-methyl-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]+	577.22288	241.8
[M+Na]+	599.20482	246.8
[M-H]-	575.20832	246.7
[M+NH4]+	594.24942	246.6
[M+K]+	615.17876	243.6
[M+H-H2O]+	559.21286	230.1
[M+HCOO]-	621.21380	256.3
[M+CH3COO]-	635.22945	258.3
[M+Na-2H]-	597.19027	242.2
[M]+	576.21505	253.3
[M]-	576.21615	253.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.22288

241.8

[M+Na]+

599.20482

246.8

[M-H]-

575.20832

246.7

[M+NH4]+

594.24942

246.6

[M+K]+

615.17876

243.6

[M+H-H2O]+

559.21286

230.1

[M+HCOO]-

621.21380

256.3

[M+CH3COO]-

635.22945

258.3

[M+Na-2H]-

597.19027

242.2

[M]+

576.21505

253.3

[M]-

576.21615

253.3

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

Schembl6699753

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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