CID 515397

Schembl11801974

Structural Information

Molecular Formula
C25H32N2O3
SMILES
CCN(CC)CC(=O)C1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3)C(=O)CN(CC)CC
InChI
InChI=1S/C25H32N2O3/c1-5-26(6-2)16-22(28)18-9-11-24-20(13-18)15-21-14-19(10-12-25(21)30-24)23(29)17-27(7-3)8-4/h9-14H,5-8,15-17H2,1-4H3
InChIKey
IBRSQSMXORZJIW-UHFFFAOYSA-N
Compound name
2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-xanthen-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

408.2413 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.24858 204.7
[M+Na]+ 431.23052 207.6
[M-H]- 407.23402 211.6
[M+NH4]+ 426.27512 216.3
[M+K]+ 447.20446 206.3
[M+H-H2O]+ 391.23856 194.9
[M+HCOO]- 453.23950 222.6
[M+CH3COO]- 467.25515 241.2
[M+Na-2H]- 429.21597 205.2
[M]+ 408.24075 210.3
[M]- 408.24185 210.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe