CID 171390159

Nigrosine ws

Structural Information

Molecular Formula
C42H33N6O12S4
SMILES
C1=CC=C(C=C1)[N+]2=C3C=C(C(=CC3=NC4=CC(=C(C=C42)NC5=CC=C(C=C5)S(=O)(=O)O)NC6=CC=C(C=C6)S(=O)(=O)O)NC7=CC=C(C=C7)S(=O)(=O)O)NC8=CC=C(C=C8)S(=O)(=O)O
InChI
InChI=1S/C42H32N6O12S4/c49-61(50,51)31-14-6-26(7-15-31)43-35-22-39-41(24-37(35)45-28-10-18-33(19-11-28)63(55,56)57)48(30-4-2-1-3-5-30)42-25-38(46-29-12-20-34(21-13-29)64(58,59)60)36(23-40(42)47-39)44-27-8-16-32(17-9-27)62(52,53)54/h1-25H,(H7,43,44,45,46,47,49,50,51,52,53,54,55,56,57,58,59,60)/p+1
InChIKey
YXZOUHDAPJKRQQ-UHFFFAOYSA-O
Compound name
4-[[5-phenyl-3,7,8-tris(4-sulfoanilino)phenazin-5-ium-2-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

941.10394 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.11122 275.5
[M+Na]+ 964.09316 294.2
[M-H]- 940.09666 279.3
[M+NH4]+ 959.13776 284.4
[M+K]+ 980.06710 277.1
[M+H-H2O]+ 924.10120 261.7
[M+HCOO]- 986.10214 285.0
[M+CH3COO]- 1000.1178 287.2
[M+Na-2H]- 962.07861 295.1
[M]+ 941.10339 331.9
[M]- 941.10449 331.9
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.