CID 44720174

62697-11-4

Structural Information

Molecular Formula
C28H30N3O5
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=CC(=C4)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C28H29N3O5/c1-5-29(6-2)18-9-13-22-25(16-18)36-26-17-19(30(7-3)8-4)10-14-23(26)27(22)24-15-20(31(34)35)11-12-21(24)28(32)33/h9-17H,5-8H2,1-4H3/p+1
InChIKey
JUGZERKGKZMCQB-UHFFFAOYSA-O
Compound name
[9-(2-carboxy-5-nitrophenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.21854 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.22582 219.0
[M+Na]+ 511.20776 234.8
[M+NH4]+ 506.25236 225.9
[M+K]+ 527.18170 230.4
[M-H]- 487.21126 228.9
[M+Na-2H]- 509.19321 224.7
[M]+ 488.21799 224.4
[M]- 488.21909 224.4
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.