CID 74998

Tmria

Structural Information

Molecular Formula
C26H25IN3O4
SMILES
CN(C)C1=CC(=C2C(=C1)OC3=CC(=[N+](C)C)C=CC3=C2C4=CC=CC=C4C(=O)O)NC(=O)CI
InChI
InChI=1S/C26H24IN3O4/c1-29(2)15-9-10-19-21(12-15)34-22-13-16(30(3)4)11-20(28-23(31)14-27)25(22)24(19)17-7-5-6-8-18(17)26(32)33/h5-13H,14H2,1-4H3,(H,32,33)/p+1
InChIKey
YNHKAUJVXHEMRS-UHFFFAOYSA-O
Compound name
[9-(2-carboxyphenyl)-6-(dimethylamino)-8-[(2-iodoacetyl)amino]xanthen-3-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42
References

88
Patents

570.089 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.09628 228.8
[M+Na]+ 593.07822 226.5
[M-H]- 569.08172 231.2
[M+NH4]+ 588.12282 232.0
[M+K]+ 609.05216 225.1
[M+H-H2O]+ 553.08626 216.7
[M+HCOO]- 615.08720 242.4
[M+CH3COO]- 629.10285 246.9
[M+Na-2H]- 591.06367 220.3
[M]+ 570.08845 228.2
[M]- 570.08955 228.2
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.