CID 216997

37971-97-4

Structural Information

Molecular Formula
C27H36N2O3
SMILES
CCN(CC)CCC(=O)C1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3)C(=O)CCN(CC)CC
InChI
InChI=1S/C27H36N2O3/c1-5-28(6-2)15-13-24(30)20-9-11-26-22(17-20)19-23-18-21(10-12-27(23)32-26)25(31)14-16-29(7-3)8-4/h9-12,17-18H,5-8,13-16,19H2,1-4H3
InChIKey
VYVUUPCTKNEJFR-UHFFFAOYSA-N
Compound name
3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-xanthen-2-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

436.27258 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.279856 214.2
[M+Na]+ 459.261798 216.1
[M-H]- 435.265304 220.5
[M+NH4]+ 454.306403 224.5
[M+K]+ 475.235738 214.4
[M+H-H2O]+ 419.269840 203.9
[M+HCOO]- 481.270781 231.3
[M+CH3COO]- 495.286431 246.9
[M+Na-2H]- 457.247246 213.5
[M]+ 436.27203142 220.4
[M]- 436.27312858 220.4
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