CID 6336701

Cuprate(6-), [2-[[[[3-[[4-chloro-6-[[4-[[4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2,5-disulfophenyl]amino]-1,3,5-triazin-2-yl]amino]-2-(hydroxy-.kappa.o)-5-sulfophenyl]azo-.kappa.n2]phenylmethyl]azo-.kappa.n1]-5-sulfobenzoato(8-)-.kappa.o]-, pentasodium hydrogen, (sp-4-3)-

Structural Information

Molecular Formula
C38H28Cl2N14O18S5
SMILES
C1=CC=C(C=C1)/C(=N/NC2=CC(=CC(=NC3=NC(=NC(=N3)NC4=C(C=C(C(=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)Cl)C2=O)S(=O)(=O)O)/NNC7=C(C=C(C=C7)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C38H28Cl2N14O18S5/c39-33-45-35(41-18-7-4-8-19(11-18)73(58,59)60)49-36(46-33)42-24-15-29(77(70,71)72)25(16-28(24)76(67,68)69)43-37-47-34(40)48-38(50-37)44-26-13-21(75(64,65)66)14-27(30(26)55)52-54-31(17-5-2-1-3-6-17)53-51-23-10-9-20(74(61,62)63)12-22(23)32(56)57/h1-16,51-52H,(H,53,54)(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,43,47,48,50)(H2,41,42,45,46,49)
InChIKey
GTTYYQFKRDHRHY-UHFFFAOYSA-N
Compound name
2-[2-[(Z)-N-[[5-[[4-chloro-6-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]imino]-6-oxo-3-sulfocyclohexa-1,3-dien-1-yl]amino]-C-phenylcarbonimidoyl]hydrazinyl]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1197.9686 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1198.9759 275.2
[M+Na]+ 1220.9578 288.2
[M-H]- 1196.9613 277.2
[M+NH4]+ 1216.0024 280.7
[M+K]+ 1236.9318 271.9
[M+H-H2O]+ 1180.9659 261.6
[M+HCOO]- 1242.9668 281.0
[M+CH3COO]- 1256.9825 283.0
[M+Na-2H]- 1218.9433 295.2
[M]+ 1197.9681 313.1
[M]- 1197.9691 313.1
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.