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]+ 787.025176 225.1
[M+Na]+ 809.007118 242.0
[M-H]- 785.010624 224.5
[M+NH4]+ 804.051723 230.7
[M+K]+ 824.981058 224.0
[M+H-H2O]+ 769.015160 209.6
[M+HCOO]- 831.016101 232.4
[M+CH3COO]- 845.031751 236.0
[M+Na-2H]- 806.992566 222.1
[M]+ 786.01735142 256.6
[M]- 786.01844858 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.