CID 71739082

1435467-29-0

Structural Information

Molecular Formula
C51H62N2O2
SMILES
CC(C)(C)C1=CC(=CC(=C1)CC(CC2=CC(=CC(=C2)C(C)(C)C)C(C)(C)C)(C3=N[C@@H]4[C@H](O3)CC5=CC=CC=C45)C6=N[C@@H]7[C@H](O6)CC8=CC=CC=C78)C(C)(C)C
InChI
InChI=1S/C51H62N2O2/c1-47(2,3)35-21-31(22-36(27-35)48(4,5)6)29-51(45-52-43-39-19-15-13-17-33(39)25-41(43)54-45,46-53-44-40-20-16-14-18-34(40)26-42(44)55-46)30-32-23-37(49(7,8)9)28-38(24-32)50(10,11)12/h13-24,27-28,41-44H,25-26,29-30H2,1-12H3/t41-,42-,43+,44+/m1/s1
InChIKey
WVVLVBHMBBXGQX-QHQGJXSCSA-N
Compound name
(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(3,5-ditert-butylphenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

734.48114 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.48842 282.3
[M+Na]+ 757.47036 284.2
[M-H]- 733.47386 297.1
[M+NH4]+ 752.51496 285.4
[M+K]+ 773.44430 281.3
[M+H-H2O]+ 717.47840 277.4
[M+HCOO]- 779.47934 282.9
[M+CH3COO]- 793.49499 285.0
[M+Na-2H]- 755.45581 275.0
[M]+ 734.48059 287.7
[M]- 734.48169 287.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe