CID 5468658

Nsc673654

Structural Information

Molecular Formula
C42H36N4O14S4
SMILES
C1=CC2=C(C(=C(C=C2CSCCC(=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)CSCCC(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)O)N=C1
InChI
InChI=1S/C42H36N4O14S4/c47-35(48)11-15-61-21-25-17-31(39(51)37-29(25)3-1-13-43-37)41(53)45-27-9-7-23(33(19-27)63(55,56)57)5-6-24-8-10-28(20-34(24)64(58,59)60)46-42(54)32-18-26(22-62-16-12-36(49)50)30-4-2-14-44-38(30)40(32)52/h1-10,13-14,17-20,51-52H,11-12,15-16,21-22H2,(H,45,53)(H,46,54)(H,47,48)(H,49,50)(H,55,56,57)(H,58,59,60)/b6-5+
InChIKey
YAQIEUYRXNDUSZ-AATRIKPKSA-N
Compound name
3-[[7-[[4-[(E)-2-[4-[[5-(2-carboxyethylsulfanylmethyl)-8-hydroxyquinoline-7-carbonyl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinolin-5-yl]methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

948.1111 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.11838 274.4
[M+Na]+ 971.10032 288.3
[M-H]- 947.10382 278.4
[M+NH4]+ 966.14492 281.1
[M+K]+ 987.07426 271.2
[M+H-H2O]+ 931.10836 260.2
[M+HCOO]- 993.10930 281.8
[M+CH3COO]- 1007.1250 284.4
[M+Na-2H]- 969.08577 293.1
[M]+ 948.11055 318.3
[M]- 948.11165 318.3
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.