CID 71310801

(s)-5-benzyl-2-mesityl-6,6-dimethyl-6,8-dihydro-5h-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-ium tetrafluoroborate

Structural Information

Molecular Formula
C23H28N3O
SMILES
CC1=CC(=C(C(=C1)C)N2C=[N+]3[C@H](C(OCC3=N2)(C)C)CC4=CC=CC=C4)C
InChI
InChI=1S/C23H28N3O/c1-16-11-17(2)22(18(3)12-16)26-15-25-20(13-19-9-7-6-8-10-19)23(4,5)27-14-21(25)24-26/h6-12,15,20H,13-14H2,1-5H3/q+1/t20-/m0/s1
InChIKey
PEAPBLXOZOPHTK-FQEVSTJZSA-N
Compound name
(5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

362.22324 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.23052 189.2
[M+Na]+ 385.21246 208.0
[M+NH4]+ 380.25706 199.8
[M+K]+ 401.18640 199.6
[M-H]- 361.21596 198.1
[M+Na-2H]- 383.19791 198.9
[M]+ 362.22269 195.2
[M]- 362.22379 195.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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No patent data available for this compound.