CID 136144551

Cuprate(6-), (mu-(4-((8-((4-chloro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-1-hydroxy-3,6-disulfo-2-naphthalenyl)azo)-4'-((1-hydroxy-3,6,8-trisulfo-2-naphthalenyl)azo)(1,1'-biphenyl)-3,3'-dicarboxylato(10-)))di-, hexasodium

Structural Information

Molecular Formula
C43H28ClN9O24S6
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C=C(C=C5)C6=CC(=C(C=C6)N=NC7=C(C8=C(C=C(C=C8C=C7S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)C(=O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C43H28ClN9O24S6/c44-41-47-42(45-21-2-1-3-22(14-21)78(60,61)62)49-43(48-41)46-29-15-23(79(63,64)65)8-19-12-31(82(72,73)74)35(37(54)33(19)29)52-50-27-6-4-17(10-25(27)39(56)57)18-5-7-28(26(11-18)40(58)59)51-53-36-32(83(75,76)77)13-20-9-24(80(66,67)68)16-30(81(69,70)71)34(20)38(36)55/h1-16,54-55H,(H,56,57)(H,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H2,45,46,47,48,49)
InChIKey
LKYFWJAUPZGRNR-UHFFFAOYSA-N
Compound name
5-[3-carboxy-4-[(1-hydroxy-3,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]-2-[[8-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1280.926 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1281.9333 294.9
[M+Na]+ 1303.9152 309.9
[M-H]- 1279.9187 302.2
[M+NH4]+ 1298.9598 302.4
[M+K]+ 1319.8892 293.5
[M+H-H2O]+ 1263.9233 285.5
[M+HCOO]- 1325.9242 302.4
[M+CH3COO]- 1339.9399 303.9
[M+Na-2H]- 1301.9007 316.1
[M]+ 1280.9255 333.6
[M]- 1280.9265 333.6
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.