PubChemLite - 151670-69-8 (C25H23N3O2)

Structural Information

Molecular Formula

SMILES

C1[C@@H](N=C(O1)C2=NC(=CC=C2)C3=N[C@H](CO3)CC4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C25H23N3O2/c1-3-8-18(9-4-1)14-20-16-29-24(26-20)22-12-7-13-23(28-22)25-27-21(17-30-25)15-19-10-5-2-6-11-19/h1-13,20-21H,14-17H2/t20-,21-/m0/s1

InChIKey

ZBONTXCYJLVGLR-SFTDATJTSA-N

Compound name

(4S)-4-benzyl-2-[6-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]-4,5-dihydro-1,3-oxazole

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]+	398.18630	193.8
[M+Na]+	420.16824	200.0
[M-H]-	396.17174	206.6
[M+NH4]+	415.21284	200.2
[M+K]+	436.14218	195.4
[M+H-H2O]+	380.17628	182.0
[M+HCOO]-	442.17722	211.2
[M+CH3COO]-	456.19287	203.0
[M+Na-2H]-	418.15369	192.7
[M]+	397.17847	193.8
[M]-	397.17957	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.18630

193.8

[M+Na]+

420.16824

200.0

[M-H]-

396.17174

206.6

[M+NH4]+

415.21284

200.2

[M+K]+

436.14218

195.4

[M+H-H2O]+

380.17628

182.0

[M+HCOO]-

442.17722

211.2

[M+CH3COO]-

456.19287

203.0

[M+Na-2H]-

418.15369

192.7

[M]+

397.17847

193.8

[M]-

397.17957

193.8

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

151670-69-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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