CID 337398

86456-19-1

Structural Information

Molecular Formula
C26H28N2O5S
SMILES
CCN(CC)CCNC1=C2C(=CC=C1)OC3=C(C2=O)C=C(C=C3)OS(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C26H28N2O5S/c1-4-28(5-2)16-15-27-22-7-6-8-24-25(22)26(29)21-17-19(11-14-23(21)32-24)33-34(30,31)20-12-9-18(3)10-13-20/h6-14,17,27H,4-5,15-16H2,1-3H3
InChIKey
CVZVASXGNOHCJR-UHFFFAOYSA-N
Compound name
[8-[2-(diethylamino)ethylamino]-9-oxoxanthen-2-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.1719 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.17918 215.7
[M+Na]+ 503.16112 223.3
[M-H]- 479.16462 225.9
[M+NH4]+ 498.20572 224.4
[M+K]+ 519.13506 220.1
[M+H-H2O]+ 463.16916 205.2
[M+HCOO]- 525.17010 232.8
[M+CH3COO]- 539.18575 244.8
[M+Na-2H]- 501.14657 221.8
[M]+ 480.17135 226.3
[M]- 480.17245 226.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.