CID 170500

Einecs 255-345-1

Structural Information

Molecular Formula
C26H26N2O3
SMILES
CCNC1=CC2=C(C=C1C)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=C(C(=C5)C)NCC
InChI
InChI=1S/C26H26N2O3/c1-5-27-21-13-23-19(11-15(21)3)26(18-10-8-7-9-17(18)25(29)31-26)20-12-16(4)22(28-6-2)14-24(20)30-23/h7-14,27-28H,5-6H2,1-4H3
InChIKey
MGHXERGCHHWTER-UHFFFAOYSA-N
Compound name
3',6'-bis(ethylamino)-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

414.19434 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.20162 202.1
[M+Na]+ 437.18356 211.7
[M-H]- 413.18706 212.1
[M+NH4]+ 432.22816 217.0
[M+K]+ 453.15750 207.3
[M+H-H2O]+ 397.19160 193.2
[M+HCOO]- 459.19254 219.5
[M+CH3COO]- 473.20819 212.3
[M+Na-2H]- 435.16901 206.4
[M]+ 414.19379 206.4
[M]- 414.19489 206.4
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