CID 136033667

Cuprate(4-), (2-((4,5-dihydro-1-(4-((3-hydroxy-4-((1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl)azo)-7-sulfo-1-naphthalenyl)azo)phenyl)-3-methyl-5-oxo-1h-pyrazol-4-yl)azo)-5-sulfobenzoato(6-))-, tetrasodium

Structural Information

Molecular Formula
C43H31N9O14S3
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)S(=O)(=O)O)C(=O)O)C3=CC=C(C=C3)N=NC4=CC(=C(C5=C4C=C(C=C5)S(=O)(=O)O)N=NC6=C(C=C7C=C(C=CC7=C6O)NC8=CC=CC=C8)S(=O)(=O)O)O
InChI
InChI=1S/C43H31N9O14S3/c1-22-38(48-46-34-16-13-29(68(61,62)63)20-33(34)43(56)57)42(55)52(51-22)27-10-7-25(8-11-27)45-47-35-21-36(53)39(31-15-12-28(19-32(31)35)67(58,59)60)49-50-40-37(69(64,65)66)18-23-17-26(9-14-30(23)41(40)54)44-24-5-3-2-4-6-24/h2-21,38,44,53-54H,1H3,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
InChIKey
CBZHTAHSFNLQAG-UHFFFAOYSA-N
Compound name
2-[[1-[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

993.11523 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.12251 298.8
[M+Na]+ 1016.1044 313.3
[M-H]- 992.10795 303.7
[M+NH4]+ 1011.1491 306.1
[M+K]+ 1032.0784 301.0
[M+H-H2O]+ 976.11249 282.7
[M+HCOO]- 1038.1134 306.0
[M+CH3COO]- 1052.1291 307.8
[M+Na-2H]- 1014.0899 320.2
[M]+ 993.11468 344.9
[M]- 993.11578 344.9
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.