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
3
Annotation Hits

0
References

29
Patents

414.19434 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.201616 202.1
[M+Na]+ 437.183558 211.7
[M-H]- 413.187064 212.1
[M+NH4]+ 432.228163 217.0
[M+K]+ 453.157498 207.3
[M+H-H2O]+ 397.191600 193.2
[M+HCOO]- 459.192541 219.5
[M+CH3COO]- 473.208191 212.3
[M+Na-2H]- 435.169006 206.4
[M]+ 414.19379142 206.4
[M]- 414.19488858 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