CID 135440002

Nsc646943

Structural Information

Molecular Formula
C34H22N6O14S2
SMILES
C1=CC(=C(C=C1N=NC2=C(C3=C(C=C2)C(=CC(=N3)C(=O)O)O)O)S(=O)(=O)O)/C=C/C4=C(C=C(C=C4)N=NC5=C(C6=C(C=C5)C(=CC(=N6)C(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C34H22N6O14S2/c41-25-13-23(33(45)46)35-29-19(25)7-9-21(31(29)43)39-37-17-5-3-15(27(11-17)55(49,50)51)1-2-16-4-6-18(12-28(16)56(52,53)54)38-40-22-10-8-20-26(42)14-24(34(47)48)36-30(20)32(22)44/h1-14,43-44H,(H,35,41)(H,36,42)(H,45,46)(H,47,48)(H,49,50,51)(H,52,53,54)/b2-1+,39-37?,40-38?
InChIKey
VXZQCEDTDBMEJK-WNFFOGKESA-N
Compound name
7-[[4-[(E)-2-[4-[(2-carboxy-4,8-dihydroxyquinolin-7-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4,8-dihydroxyquinoline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.06354 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.07082 263.1
[M+Na]+ 825.05276 274.2
[M-H]- 801.05626 264.5
[M+NH4]+ 820.09736 268.2
[M+K]+ 841.02670 259.8
[M+H-H2O]+ 785.06080 246.9
[M+HCOO]- 847.06174 269.2
[M+CH3COO]- 861.07739 272.2
[M+Na-2H]- 823.03821 283.0
[M]+ 802.06299 299.9
[M]- 802.06409 299.9
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.