CID 102380356

4,4'-((6-((9-ethyl-9h-carbazol-3-yl)amino)-1,3,5-triazine-2,4-diyl)bis(azanediyl))dibenzenesulfonic acid

Structural Information

Molecular Formula
C29H25N7O6S2
SMILES
CCN1C2=C(C=C(C=C2)NC3=NC(=NC(=N3)NC4=CC=C(C=C4)S(=O)(=O)O)NC5=CC=C(C=C5)S(=O)(=O)O)C6=CC=CC=C61
InChI
InChI=1S/C29H25N7O6S2/c1-2-36-25-6-4-3-5-23(25)24-17-20(11-16-26(24)36)32-29-34-27(30-18-7-12-21(13-8-18)43(37,38)39)33-28(35-29)31-19-9-14-22(15-10-19)44(40,41)42/h3-17H,2H2,1H3,(H,37,38,39)(H,40,41,42)(H3,30,31,32,33,34,35)
InChIKey
JIGCQBBQRSSFJC-UHFFFAOYSA-N
Compound name
4-[[4-[(9-ethylcarbazol-3-yl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

631.1308 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.13808 235.0
[M+Na]+ 654.12002 242.2
[M-H]- 630.12352 242.3
[M+NH4]+ 649.16462 232.8
[M+K]+ 670.09396 234.7
[M+H-H2O]+ 614.12806 226.3
[M+HCOO]- 676.12900 241.9
[M+CH3COO]- 690.14465 239.2
[M+Na-2H]- 652.10547 245.9
[M]+ 631.13025 240.2
[M]- 631.13135 240.2
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.