CID 515400

Schembl11729358

Structural Information

Molecular Formula
C29H40N2O3
SMILES
CCN(CC)CCCC(=O)C1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3)C(=O)CCCN(CC)CC
InChI
InChI=1S/C29H40N2O3/c1-5-30(6-2)17-9-11-26(32)22-13-15-28-24(19-22)21-25-20-23(14-16-29(25)34-28)27(33)12-10-18-31(7-3)8-4/h13-16,19-20H,5-12,17-18,21H2,1-4H3
InChIKey
NWNWPLQPQCHOBF-UHFFFAOYSA-N
Compound name
4-(diethylamino)-1-[7-[4-(diethylamino)butanoyl]-9H-xanthen-2-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

464.3039 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.31118 223.5
[M+Na]+ 487.29312 224.5
[M-H]- 463.29662 229.3
[M+NH4]+ 482.33772 232.6
[M+K]+ 503.26706 222.4
[M+H-H2O]+ 447.30116 212.8
[M+HCOO]- 509.30210 239.9
[M+CH3COO]- 523.31775 252.7
[M+Na-2H]- 485.27857 221.7
[M]+ 464.30335 230.3
[M]- 464.30445 230.3
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