PubChemLite - 185346-09-2 (C25H19N3O2)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H](C3=CC=CC=C31)N=C(O2)C4=NC(=CC=C4)C5=N[C@@H]6[C@H](O5)CC7=CC=CC=C67

InChI

InChI=1S/C25H19N3O2/c1-3-8-16-14(6-1)12-20-22(16)27-24(29-20)18-10-5-11-19(26-18)25-28-23-17-9-4-2-7-15(17)13-21(23)30-25/h1-11,20-23H,12-13H2/t20-,21-,22+,23+/m1/s1

InChIKey

BZSJUFJXCHHRHW-LUKWVAJMSA-N

Compound name

(3aR,8bS)-2-[6-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]pyridin-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][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]+	394.15502	185.7
[M+Na]+	416.13696	195.6
[M-H]-	392.14046	198.3
[M+NH4]+	411.18156	200.9
[M+K]+	432.11090	191.4
[M+H-H2O]+	376.14500	179.2
[M+HCOO]-	438.14594	201.5
[M+CH3COO]-	452.16159	196.7
[M+Na-2H]-	414.12241	181.8
[M]+	393.14719	189.2
[M]-	393.14829	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.15502

185.7

[M+Na]+

416.13696

195.6

[M-H]-

392.14046

198.3

[M+NH4]+

411.18156

200.9

[M+K]+

432.11090

191.4

[M+H-H2O]+

376.14500

179.2

[M+HCOO]-

438.14594

201.5

[M+CH3COO]-

452.16159

196.7

[M+Na-2H]-

414.12241

181.8

[M]+

393.14719

189.2

[M]-

393.14829

189.2

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

185346-09-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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