CID 136192386

2-naphthalenesulfonic acid, 6-((2,4-diamino-5-sulfophenyl)azo)-4-hydroxy-3-((4-((4-((1-hydroxy-7-((4-hydroxy-2-((2-methylphenyl)amino)phenyl)azo)-3-sulfo-2-naphthalenyl)azo)phenyl)amino)-3-sulfophenyl)azo)-, tetrasodium salt

Structural Information

Molecular Formula
C51H40N12O15S4
SMILES
CC1=CC=CC=C1NC2=C(C=CC(=C2)O)N=NC3=CC4=C(C(=C(C=C4C=C3)S(=O)(=O)O)N=NC5=CC=C(C=C5)NC6=C(C=C(C=C6)N=NC7=C(C=C8C=CC(=CC8=C7O)N=NC9=CC(=C(C=C9N)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C51H40N12O15S4/c1-26-4-2-3-5-39(26)55-43-23-34(64)15-17-40(43)60-57-31-8-6-27-18-46(81(73,74)75)48(50(65)35(27)20-31)62-56-30-12-10-29(11-13-30)54-41-16-14-33(22-45(41)80(70,71)72)59-63-49-47(82(76,77)78)19-28-7-9-32(21-36(28)51(49)66)58-61-42-25-44(79(67,68)69)38(53)24-37(42)52/h2-25,54-55,64-66H,52-53H2,1H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKey
RCUSHRZSZPKMEV-UHFFFAOYSA-N
Compound name
3-[[4-[4-[[7-[(2,4-diamino-5-sulfophenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-sulfoanilino]phenyl]diazenyl]-4-hydroxy-6-[[4-hydroxy-2-(2-methylanilino)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1188.1619 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1189.1692 341.3
[M+Na]+ 1211.1511 356.0
[M-H]- 1187.1546 349.2
[M+NH4]+ 1206.1957 349.5
[M+K]+ 1227.1251 345.6
[M+H-H2O]+ 1171.1592 327.0
[M+HCOO]- 1233.1601 348.3
[M+CH3COO]- 1247.1758 348.7
[M+Na-2H]- 1209.1366 372.9
[M]+ 1188.1614 390.5
[M]- 1188.1624 390.5
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.