CID 37882

38013-78-4

Structural Information

Molecular Formula

C₂₁H₂₈N₂O₃

SMILES

CN(C)CCOC1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3)OCCN(C)C

InChI

InChI=1S/C21H28N2O3/c1-22(2)9-11-24-18-5-7-20-16(14-18)13-17-15-19(6-8-21(17)26-20)25-12-10-23(3)4/h5-8,14-15H,9-13H2,1-4H3

InChIKey

BSOCJVXJLPDOKB-UHFFFAOYSA-N

Compound name

2-[[7-[2-(dimethylamino)ethoxy]-9H-xanthen-2-yl]oxy]-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 356.21 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	357.21728	188.1
[M+Na]+	379.19922	192.8
[M-H]-	355.20272	195.6
[M+NH4]+	374.24382	202.2
[M+K]+	395.17316	192.5
[M+H-H2O]+	339.20726	178.5
[M+HCOO]-	401.20820	209.1
[M+CH3COO]-	415.22385	229.0
[M+Na-2H]-	377.18467	192.9
[M]+	356.20945	195.0
[M]-	356.21055	195.0

Literature stripe

literature stripe

Patent stripe

patents stripe