CID 136192386

Einecs 298-038-8

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 304.9
[M+Na]+ 1211.1511 313.6
[M+NH4]+ 1206.1957 312.5
[M+K]+ 1227.1251 309.4
[M-H]- 1187.1546 308.9
[M+Na-2H]- 1209.1366 333.2
[M]+ 1188.1614 311.7
[M]- 1188.1624 311.7
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.