CID 44146378

106906-28-9

Structural Information

Molecular Formula
C30H22N6O12S4
SMILES
C1=CC=C(C(=C1)C2=NN(N=C2)C3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N5N=CC(=N5)C6=CC=CC=C6S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H22N6O12S4/c37-49(38,39)27-7-3-1-5-23(27)25-17-31-35(33-25)21-13-11-19(29(15-21)51(43,44)45)9-10-20-12-14-22(16-30(20)52(46,47)48)36-32-18-26(34-36)24-6-2-4-8-28(24)50(40,41)42/h1-18H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)/b10-9+
InChIKey
SUVSSYOQEOFIIL-MDZDMXLPSA-N
Compound name
5-[4-(2-sulfophenyl)triazol-2-yl]-2-[(E)-2-[2-sulfo-4-[4-(2-sulfophenyl)triazol-2-yl]phenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.0179 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.02518 225.1
[M+Na]+ 809.00712 242.0
[M-H]- 785.01062 224.5
[M+NH4]+ 804.05172 230.7
[M+K]+ 824.98106 224.0
[M+H-H2O]+ 769.01516 209.6
[M+HCOO]- 831.01610 232.4
[M+CH3COO]- 845.03175 236.0
[M+Na-2H]- 806.99257 222.1
[M]+ 786.01735 256.6
[M]- 786.01845 256.6
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.