CID 515391

Schembl11827221

Structural Information

Molecular Formula

SMILES

CC(C)N(CCOC1=CC2=C(C=C1)C(=O)C3=C(O2)C=C(C=C3)OCCN(C(C)C)C(C)C)C(C)C

InChI

InChI=1S/C29H42N2O4/c1-19(2)30(20(3)4)13-15-33-23-9-11-25-27(17-23)35-28-18-24(10-12-26(28)29(25)32)34-16-14-31(21(5)6)22(7)8/h9-12,17-22H,13-16H2,1-8H3

InChIKey

AIWGZQIAJBZHMG-UHFFFAOYSA-N

Compound name

3,6-bis[2-[di(propan-2-yl)amino]ethoxy]xanthen-9-one

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 482.31445 Da
Monoisotopic Mass: 6.2
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]+	483.32173	227.7
[M+Na]+	505.30367	230.4
[M-H]-	481.30717	234.8
[M+NH4]+	500.34827	236.3
[M+K]+	521.27761	230.8
[M+H-H2O]+	465.31171	217.2
[M+HCOO]-	527.31265	244.7
[M+CH3COO]-	541.32830	257.8
[M+Na-2H]-	503.28912	224.8
[M]+	482.31390	238.6
[M]-	482.31500	238.6

Literature stripe

Patent stripe