CID 135853948

79135-80-1

Structural Information

Molecular Formula
C37H29N11O12S4
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=C(C=C5)N=NC6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC7=CC(=CC=C7)S(=O)(=O)N
InChI
InChI=1S/C37H29N11O12S4/c38-61(50,51)28-8-4-7-24(19-28)40-36-42-35(39-22-5-2-1-3-6-22)43-37(44-36)41-25-11-15-29-21(17-25)18-32(64(58,59)60)33(34(29)49)48-47-30-16-12-26(20-31(30)63(55,56)57)46-45-23-9-13-27(14-10-23)62(52,53)54/h1-20,49H,(H2,38,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H3,39,40,41,42,43,44)
InChIKey
IQFQIAHGQKHUDV-UHFFFAOYSA-N
Compound name
7-[[4-anilino-6-(3-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

947.088 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.095276 290.4
[M+Na]+ 970.077218 304.7
[M-H]- 946.080724 292.3
[M+NH4]+ 965.121823 296.8
[M+K]+ 986.051158 290.5
[M+H-H2O]+ 930.085260 274.5
[M+HCOO]- 992.086201 296.9
[M+CH3COO]- 1006.101851 298.8
[M+Na-2H]- 968.062666 310.9
[M]+ 947.08745142 336.0
[M]- 947.08854858 336.0
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

No patent data available for this compound.