CID 5468656

Nsc673653

Structural Information

Molecular Formula
C40H32N4O14S4
SMILES
C1=CC2=C(C(=C(C=C2CSCC(=O)O)C(=O)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC(=O)C5=C(C6=C(C=CC=N6)C(=C5)CSCC(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)O)N=C1
InChI
InChI=1S/C40H32N4O14S4/c45-33(46)19-59-17-23-13-29(37(49)35-27(23)3-1-11-41-35)39(51)43-25-9-7-21(31(15-25)61(53,54)55)5-6-22-8-10-26(16-32(22)62(56,57)58)44-40(52)30-14-24(18-60-20-34(47)48)28-4-2-12-42-36(28)38(30)50/h1-16,49-50H,17-20H2,(H,43,51)(H,44,52)(H,45,46)(H,47,48)(H,53,54,55)(H,56,57,58)/b6-5+
InChIKey
PQTHNFRADSUCOE-AATRIKPKSA-N
Compound name
2-[[7-[[4-[(E)-2-[4-[[5-(carboxymethylsulfanylmethyl)-8-hydroxyquinoline-7-carbonyl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinolin-5-yl]methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

920.0798 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.08708 269.4
[M+Na]+ 943.06902 283.3
[M-H]- 919.07252 273.4
[M+NH4]+ 938.11362 276.2
[M+K]+ 959.04296 266.4
[M+H-H2O]+ 903.07706 255.4
[M+HCOO]- 965.07800 277.0
[M+CH3COO]- 979.09365 279.6
[M+Na-2H]- 941.05447 287.9
[M]+ 920.07925 313.3
[M]- 920.08035 313.3
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.