CID 11505543

865812-10-8

Structural Information

Molecular Formula
C24H24BNO
SMILES
B1(N2CCC[C@@H]2C(O1)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5C
InChI
InChI=1S/C24H24BNO/c1-19-11-8-9-16-22(19)25-26-18-10-17-23(26)24(27-25,20-12-4-2-5-13-20)21-14-6-3-7-15-21/h2-9,11-16,23H,10,17-18H2,1H3/t23-/m1/s1
InChIKey
XHMKFCAQQGBIPZ-HSZRJFAPSA-N
Compound name
(3aR)-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

353.1951 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.20238 185.3
[M+Na]+ 376.18432 192.0
[M-H]- 352.18782 198.0
[M+NH4]+ 371.22892 201.3
[M+K]+ 392.15826 186.4
[M+H-H2O]+ 336.19236 175.6
[M+HCOO]- 398.19330 203.7
[M+CH3COO]- 412.20895 195.9
[M+Na-2H]- 374.16977 185.0
[M]+ 353.19455 182.8
[M]- 353.19565 182.8
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

patents stripe