CID 171041713

Dtxsid801341267

Structural Information

Molecular Formula
C47H35N9O21S5
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)S(=O)(=O)O)C(=O)O)C3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)N=NC5=CC(=C(C6=C5C=C(C=C6)S(=O)(=O)O)N=NC7=C(C=C8C=C(C=CC8=C7O)NC(=O)C)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C47H35N9O21S5/c1-22-42(52-50-36-14-11-31(79(66,67)68)20-35(36)47(61)62)46(60)56(55-22)29-9-6-25(40(18-29)81(72,73)74)4-3-24-5-7-28(17-39(24)80(69,70)71)49-51-37-21-38(58)43(33-13-10-30(19-34(33)37)78(63,64)65)53-54-44-41(82(75,76)77)16-26-15-27(48-23(2)57)8-12-32(26)45(44)59/h3-21,42,58-59H,1-2H3,(H,48,57)(H,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)
InChIKey
XJZBPWQTRQMMDD-UHFFFAOYSA-N
Compound name
2-[[1-[4-[2-[4-[[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1221.055 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1222.0623 312.3
[M+Na]+ 1244.0442 327.3
[M-H]- 1220.0477 320.5
[M+NH4]+ 1239.0888 320.2
[M+K]+ 1260.0182 313.1
[M+H-H2O]+ 1204.0523 300.4
[M+HCOO]- 1266.0532 319.8
[M+CH3COO]- 1280.0689 321.0
[M+Na-2H]- 1242.0297 334.5
[M]+ 1221.0545 355.1
[M]- 1221.0555 355.1
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.