PubChemLite - 1012042-02-2 (C27H27N3O2)

Structural Information

Molecular Formula

SMILES

C1[C@@H](N=C(O1)C2=NC(=CC=C2)C3=N[C@H](CO3)CCC4=CC=CC=C4)CCC5=CC=CC=C5

InChI

InChI=1S/C27H27N3O2/c1-3-8-20(9-4-1)14-16-22-18-31-26(28-22)24-12-7-13-25(30-24)27-29-23(19-32-27)17-15-21-10-5-2-6-11-21/h1-13,22-23H,14-19H2/t22-,23-/m0/s1

InChIKey

IYRZZMJRGHERQU-GOTSBHOMSA-N

Compound name

(4S)-4-(2-phenylethyl)-2-[6-[(4S)-4-(2-phenylethyl)-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]+	426.21761	202.4
[M+Na]+	448.19955	207.6
[M-H]-	424.20305	214.7
[M+NH4]+	443.24415	207.6
[M+K]+	464.17349	202.6
[M+H-H2O]+	408.20759	190.2
[M+HCOO]-	470.20853	219.0
[M+CH3COO]-	484.22418	210.7
[M+Na-2H]-	446.18500	200.2
[M]+	425.20978	203.0
[M]-	425.21088	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.21761

202.4

[M+Na]+

448.19955

207.6

[M-H]-

424.20305

214.7

[M+NH4]+

443.24415

207.6

[M+K]+

464.17349

202.6

[M+H-H2O]+

408.20759

190.2

[M+HCOO]-

470.20853

219.0

[M+CH3COO]-

484.22418

210.7

[M+Na-2H]-

446.18500

200.2

[M]+

425.20978

203.0

[M]-

425.21088

203.0

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

1012042-02-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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