CID 16218383

(4s)-(+)-4-[4-(tert-butyl)phenyl]-alpha-[(4s)-4-[4-(tert-butyl)phenyl]-2-oxazolidinylidene]-2-oxazolineacetonitrile

Structural Information

Molecular Formula
C28H33N3O2
SMILES
CC(C)(C)C1=CC=C(C=C1)[C@H]2CO/C(=C(\C#N)/C3=N[C@H](CO3)C4=CC=C(C=C4)C(C)(C)C)/N2
InChI
InChI=1S/C28H33N3O2/c1-27(2,3)20-11-7-18(8-12-20)23-16-32-25(30-23)22(15-29)26-31-24(17-33-26)19-9-13-21(14-10-19)28(4,5)6/h7-14,23-24,30H,16-17H2,1-6H3/b25-22+/t23-,24-/m1/s1
InChIKey
MWECWWUUZLQWRQ-MJIBFJBCSA-N
Compound name
(2E)-2-[(4S)-4-(4-tert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-[(4S)-4-(4-tert-butylphenyl)-1,3-oxazolidin-2-ylidene]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

443.25726 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.26454 214.6
[M+Na]+ 466.24648 221.1
[M-H]- 442.24998 221.1
[M+NH4]+ 461.29108 219.7
[M+K]+ 482.22042 214.4
[M+H-H2O]+ 426.25452 198.8
[M+HCOO]- 488.25546 221.5
[M+CH3COO]- 502.27111 235.7
[M+Na-2H]- 464.23193 209.8
[M]+ 443.25671 207.2
[M]- 443.25781 207.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.