CID 515406

Brn 1408212

Structural Information

Molecular Formula
C29H44N2O3
SMILES
CCN(CC)CCCC(C1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3)C(CCCN(CC)CC)O)O
InChI
InChI=1S/C29H44N2O3/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/h13-16,19-20,26-27,32-33H,5-12,17-18,21H2,1-4H3
InChIKey
NZOGXYXZDARZTL-UHFFFAOYSA-N
Compound name
4-(diethylamino)-1-[7-[4-(diethylamino)-1-hydroxybutyl]-9H-xanthen-2-yl]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

468.3352 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.34248 223.5
[M+Na]+ 491.32442 232.2
[M+NH4]+ 486.36902 229.3
[M+K]+ 507.29836 224.9
[M-H]- 467.32792 227.8
[M+Na-2H]- 489.30987 224.3
[M]+ 468.33465 225.8
[M]- 468.33575 225.8
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