CID 135853670

72139-20-9

Structural Information

Molecular Formula
C43H35N9O16S3
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)S(=O)(=O)NC)C(=O)O)C3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC(=O)/C=C/C(=O)NC5=CC=C(C=C5)N=NC6=CC(=C(C=C6)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C43H35N9O16S3/c1-23-40(50-49-34-15-14-31(69(61,62)44-2)22-32(34)42(57)58)41(56)52(51-23)30-13-6-25(37(21-30)71(66,67)68)4-3-24-5-7-28(20-36(24)70(63,64)65)46-39(55)18-17-38(54)45-26-8-10-27(11-9-26)47-48-29-12-16-35(53)33(19-29)43(59)60/h3-22,40,44,53H,1-2H3,(H,45,54)(H,46,55)(H,57,58)(H,59,60)(H,63,64,65)(H,66,67,68)/b4-3+,18-17+,48-47?,50-49?
InChIKey
FICIAWSDHZGGOL-YBFROXDESA-N
Compound name
5-[[4-[[(E)-4-[4-[(E)-2-[4-[4-[[2-carboxy-4-(methylsulfamoyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-4-oxobut-2-enoyl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1029.1364 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.1437 284.4
[M+Na]+ 1052.1256 293.5
[M+NH4]+ 1047.1702 291.7
[M+K]+ 1068.0996 288.9
[M-H]- 1028.1291 286.7
[M+Na-2H]- 1050.1111 312.2
[M]+ 1029.1359 290.5
[M]- 1029.1369 290.5
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.