PubChemLite - Chembl4297182 (C30H24N4O6)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@]3(C[C@@H](O1)N4C5=CC=CC=C5C6=C7C(=C8C9=CC=CC=C9N2C8=C64)CNC7=O)C(=O)N(C(=O)O3)CCOC

InChI

InChI=1S/C30H24N4O6/c1-29-30(27(36)32(11-12-38-2)28(37)40-30)13-20(39-29)33-18-9-5-3-7-15(18)22-23-17(14-31-26(23)35)21-16-8-4-6-10-19(16)34(29)25(21)24(22)33/h3-10,20H,11-14H2,1-2H3,(H,31,35)/t20-,29+,30+/m1/s1

InChIKey

SHWPFRVVBIKGAT-LYWBODIJSA-N

Compound name

(5R,15'S,18'R)-3-(2-methoxyethyl)-15'-methylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione

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]+	537.17684	219.4
[M+Na]+	559.15878	230.2
[M+NH4]+	554.20338	227.9
[M+K]+	575.13272	230.8
[M-H]-	535.16228	222.0
[M+Na-2H]-	557.14423	215.8
[M]+	536.16901	222.1
[M]-	536.17011	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.17684

219.4

[M+Na]+

559.15878

230.2

[M+NH4]+

554.20338

227.9

[M+K]+

575.13272

230.8

[M-H]-

535.16228

222.0

[M+Na-2H]-

557.14423

215.8

[M]+

536.16901

222.1

[M]-

536.17011

222.1

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

Chembl4297182

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe