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 218.6
[M+Na]+ 483.24922 222.6
[M-H]- 459.25272 227.6
[M+NH4]+ 478.29382 228.4
[M+K]+ 499.22316 214.2
[M+H-H2O]+ 443.25726 210.4
[M+HCOO]- 505.25820 235.9
[M+CH3COO]- 519.27385 241.6
[M+Na-2H]- 481.23467 222.2
[M]+ 460.25945 219.6
[M]- 460.26055 219.6
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.