PubChemLite - Nsc674347 (C28H32N2O7)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)C(CC(=O)OC(C)(C)C)C1=C(C(=O)N2CC3=C(C4=CC=CC=C4N=C3C2=C1)OC)CO

InChI

InChI=1S/C28H32N2O7/c1-15(2)36-27(34)18(12-23(32)37-28(3,4)5)17-11-22-24-19(13-30(22)26(33)20(17)14-31)25(35-6)16-9-7-8-10-21(16)29-24/h7-11,15,18,31H,12-14H2,1-6H3

InChIKey

BOAYNPLFPQJIIB-UHFFFAOYSA-N

Compound name

4-O-tert-butyl 1-O-propan-2-yl 2-[8-(hydroxymethyl)-12-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanedioate

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]+	509.22823	224.2
[M+Na]+	531.21017	229.6
[M-H]-	507.21367	226.5
[M+NH4]+	526.25477	231.9
[M+K]+	547.18411	227.5
[M+H-H2O]+	491.21821	216.1
[M+HCOO]-	553.21915	233.5
[M+CH3COO]-	567.23480	245.4
[M+Na-2H]-	529.19562	222.2
[M]+	508.22040	233.5
[M]-	508.22150	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.22823

224.2

[M+Na]+

531.21017

229.6

[M-H]-

507.21367

226.5

[M+NH4]+

526.25477

231.9

[M+K]+

547.18411

227.5

[M+H-H2O]+

491.21821

216.1

[M+HCOO]-

553.21915

233.5

[M+CH3COO]-

567.23480

245.4

[M+Na-2H]-

529.19562

222.2

[M]+

508.22040

233.5

[M]-

508.22150

233.5

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

Nsc674347

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe