PubChemLite - Schembl5759219 (C27H28FN5O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CCOC3=CC4=C(C=C3)ON(C4=O)C(C)(C)C)C(=O)NC5=C1N=C(C=C5C)F

InChI

InChI=1S/C27H28FN5O4/c1-6-32-23-19(25(34)31-22-15(2)11-21(28)30-24(22)32)12-16(14-29-23)9-10-36-17-7-8-20-18(13-17)26(35)33(37-20)27(3,4)5/h7-8,11-14H,6,9-10H2,1-5H3,(H,31,34)

InChIKey

AVHBRXSYVHJWIA-UHFFFAOYSA-N

Compound name

2-tert-butyl-5-[2-(2-ethyl-5-fluoro-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-1,2-benzoxazol-3-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]+	506.21980	232.5
[M+Na]+	528.20174	244.5
[M-H]-	504.20524	237.1
[M+NH4]+	523.24634	236.2
[M+K]+	544.17568	241.6
[M+H-H2O]+	488.20978	220.1
[M+HCOO]-	550.21072	241.0
[M+CH3COO]-	564.22637	238.9
[M+Na-2H]-	526.18719	232.2
[M]+	505.21197	236.8
[M]-	505.21307	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.21980

232.5

[M+Na]+

528.20174

244.5

[M-H]-

504.20524

237.1

[M+NH4]+

523.24634

236.2

[M+K]+

544.17568

241.6

[M+H-H2O]+

488.20978

220.1

[M+HCOO]-

550.21072

241.0

[M+CH3COO]-

564.22637

238.9

[M+Na-2H]-

526.18719

232.2

[M]+

505.21197

236.8

[M]-

505.21307

236.8

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

Schembl5759219

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe