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 224.0
[M+Na]+ 511.20776 226.4
[M-H]- 487.21126 233.2
[M+NH4]+ 506.25236 229.7
[M+K]+ 527.18170 214.6
[M+H-H2O]+ 471.21580 219.3
[M+HCOO]- 533.21674 242.3
[M+CH3COO]- 547.23239 239.2
[M+Na-2H]- 509.19321 228.8
[M]+ 488.21799 226.0
[M]- 488.21909 226.0
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

patents stripe