PubChemLite - [3-(hydroxymethyl)-1-{[4-({1-[5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl}oxy)phenyl]methyl}azetidin-3-yl]methanol (C25H28N4O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN=C(O2)C(=O)N3CC(C3)OC4=CC=C(C=C4)CN5CC(C5)(CO)CO

InChI

InChI=1S/C25H28N4O6/c1-33-19-8-4-18(5-9-19)22-26-27-23(35-22)24(32)29-11-21(12-29)34-20-6-2-17(3-7-20)10-28-13-25(14-28,15-30)16-31/h2-9,21,30-31H,10-16H2,1H3

InChIKey

OTFLAJNTHVWZOG-UHFFFAOYSA-N

Compound name

[3-[4-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]phenoxy]azetidin-1-yl]-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-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]+	481.20818	201.7
[M+Na]+	503.19012	203.0
[M-H]-	479.19362	208.5
[M+NH4]+	498.23472	192.2
[M+K]+	519.16406	206.4
[M+H-H2O]+	463.19816	180.7
[M+HCOO]-	525.19910	210.6
[M+CH3COO]-	539.21475	237.4
[M+Na-2H]-	501.17557	198.8
[M]+	480.20035	219.7
[M]-	480.20145	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.20818

201.7

[M+Na]+

503.19012

203.0

[M-H]-

479.19362

208.5

[M+NH4]+

498.23472

192.2

[M+K]+

519.16406

206.4

[M+H-H2O]+

463.19816

180.7

[M+HCOO]-

525.19910

210.6

[M+CH3COO]-

539.21475

237.4

[M+Na-2H]-

501.17557

198.8

[M]+

480.20035

219.7

[M]-

480.20145

219.7

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

[3-(hydroxymethyl)-1-{[4-({1-[5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-carbonyl]azetidin-3-yl}oxy)phenyl]methyl}azetidin-3-yl]methanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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