CID 170840010

Cuprate(4-), [.mu.-[[2,2'-[carbonylbis[imino(2-sulfo-4,1-phenylene)-2,1-ethenediyl(3-sulfo-4,1-phenylene)(4,5-dihydro-3-methyl-5-oxo-1h-pyrazole-1,4-diyl)azo]]bis[benzoato]](8-)]]di-, tetrasodium

Structural Information

Molecular Formula
C51H40N10O19S4
SMILES
CC1=NN(C(=C1N=NC2=CC=CC=C2C(=O)O)O)C3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC(=NC5=CC(=C(C=C5)/C=C/C6=C(C=C(C=C6)N7C(=C(C(=N7)C)N=NC8=CC=CC=C8C(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C51H40N10O19S4/c1-27-45(56-54-39-9-5-3-7-37(39)49(64)65)47(62)60(58-27)35-21-17-31(43(25-35)83(75,76)77)13-11-29-15-19-33(23-41(29)81(69,70)71)52-51(68)53-34-20-16-30(42(24-34)82(72,73)74)12-14-32-18-22-36(26-44(32)84(78,79)80)61-48(63)46(28(2)59-61)57-55-40-10-6-4-8-38(40)50(66)67/h3-26,62-63H,1-2H3,(H,64,65)(H,66,67)(H2,52,53,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b13-11+,14-12+,56-54?,57-55?
InChIKey
GARAQIQLBHMFNC-JLYLLAGUSA-N
Compound name
2-[[1-[4-[(E)-2-[4-[[N-[4-[(E)-2-[4-[4-[(2-carboxyphenyl)diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-C-hydroxycarbonimidoyl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1224.1354 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1225.1427 312.1
[M+Na]+ 1247.1246 328.0
[M-H]- 1223.1281 319.7
[M+NH4]+ 1242.1692 320.0
[M+K]+ 1263.0986 313.4
[M+H-H2O]+ 1207.1327 295.8
[M+HCOO]- 1269.1336 319.4
[M+CH3COO]- 1283.1493 320.6
[M+Na-2H]- 1245.1101 329.4
[M]+ 1224.1349 357.4
[M]- 1224.1359 357.4
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.