1254035-84-1 (C25H26N4O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN=C(O2)C(=O)N3CC(C3)OC4=CC=C(C=C4)CN5CC6(C5)COC6

InChI

InChI=1S/C25H26N4O5/c1-31-19-8-4-18(5-9-19)22-26-27-23(34-22)24(30)29-11-21(12-29)33-20-6-2-17(3-7-20)10-28-13-25(14-28)15-32-16-25/h2-9,21H,10-16H2,1H3

InChIKey

BKKPIQPFRAPEAY-UHFFFAOYSA-N

Compound name

[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenoxy]azetidin-1-yl]methanone

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]+	463.197576	177.0
[M+Na]+	485.179518	178.0
[M-H]-	461.183024	186.2
[M+NH4]+	480.224123	164.9
[M+K]+	501.153458	184.9
[M+H-H2O]+	445.187560	155.0
[M+HCOO]-	507.188501	185.2
[M+CH3COO]-	521.204151	244.2
[M+Na-2H]-	483.164966	176.0
[M]+	462.18975142	199.5
[M]-	462.19084858	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.197576

177.0

[M+Na]+

485.179518

178.0

[M-H]-

461.183024

186.2

[M+NH4]+

480.224123

164.9

[M+K]+

501.153458

184.9

[M+H-H2O]+

445.187560

155.0

[M+HCOO]-

507.188501

185.2

[M+CH3COO]-

521.204151

244.2

[M+Na-2H]-

483.164966

176.0

[M]+

462.18975142

199.5

[M]-

462.19084858

199.5

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

1254035-84-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe