CID 138400359

62654-19-7

Structural Information

Molecular Formula
C28H34N3O3
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4C=CC=CC4(C(=O)O)N
InChI
InChI=1S/C28H33N3O3/c1-5-30(6-2)19-12-14-21-24(17-19)34-25-18-20(31(7-3)8-4)13-15-22(25)26(21)23-11-9-10-16-28(23,29)27(32)33/h9-18,23H,5-8,29H2,1-4H3/p+1
InChIKey
ZWCJGZIJXADPBZ-UHFFFAOYSA-O
Compound name
[9-(6-amino-6-carboxycyclohexa-2,4-dien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.26 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.26728 213.6
[M+Na]+ 483.24922 227.8
[M+NH4]+ 478.29382 222.7
[M+K]+ 499.22316 218.8
[M-H]- 459.25272 223.1
[M+Na-2H]- 481.23467 220.9
[M]+ 460.25945 218.8
[M]- 460.26055 218.8
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.