CID 3085870

Spiro(isobenzofuran-1(3h),9'-(9h)xanthen)-3-one, 6'-(diethylamino)-2'-(1,1-dimethylethyl)-

Structural Information

Molecular Formula
C28H29NO3
SMILES
CCN(CC)C1=CC2=C(C=C1)[C@]3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=CC(=C5)C(C)(C)C
InChI
InChI=1S/C28H29NO3/c1-6-29(7-2)19-13-14-22-25(17-19)31-24-15-12-18(27(3,4)5)16-23(24)28(22)21-11-9-8-10-20(21)26(30)32-28/h8-17H,6-7H2,1-5H3/t28-/m1/s1
InChIKey
IZWGKTMUBBOVFP-MUUNZHRXSA-N
Compound name
(3R)-2'-tert-butyl-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.21475 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.22203 208.3
[M+Na]+ 450.20397 216.6
[M-H]- 426.20747 219.0
[M+NH4]+ 445.24857 223.2
[M+K]+ 466.17791 213.6
[M+H-H2O]+ 410.21201 199.5
[M+HCOO]- 472.21295 223.0
[M+CH3COO]- 486.22860 218.1
[M+Na-2H]- 448.18942 212.4
[M]+ 427.21420 213.4
[M]- 427.21530 213.4
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