CID 44151101

Spiro(isobenzofuran-1(3h),9'-(9h)xanthen)-3-one, 6'-(ethylhexylamino)-2'-(methylphenylamino)-

Structural Information

Molecular Formula
C35H36N2O3
SMILES
CCCCCCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=CC(=C5)N(C)C6=CC=CC=C6
InChI
InChI=1S/C35H36N2O3/c1-4-6-7-13-22-37(5-2)27-18-20-30-33(24-27)39-32-21-19-26(36(3)25-14-9-8-10-15-25)23-31(32)35(30)29-17-12-11-16-28(29)34(38)40-35/h8-12,14-21,23-24H,4-7,13,22H2,1-3H3
InChIKey
SPKPDXRAYFSQOX-UHFFFAOYSA-N
Compound name
6'-[ethyl(hexyl)amino]-2'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

532.2726 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.27988 236.8
[M+Na]+ 555.26182 241.5
[M-H]- 531.26532 250.1
[M+NH4]+ 550.30642 246.1
[M+K]+ 571.23576 238.0
[M+H-H2O]+ 515.26986 224.0
[M+HCOO]- 577.27080 252.7
[M+CH3COO]- 591.28645 243.7
[M+Na-2H]- 553.24727 237.4
[M]+ 532.27205 241.8
[M]- 532.27315 241.8
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

No patent data available for this compound.