CID 16131269

Einecs 278-159-2

Structural Information

Molecular Formula
C51H40N12O18S4
SMILES
CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)OC)N=NC4=C(C5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)NC6=NC(=NC(=N6)NC7=CC=C(C=C7)N=NC8=CC(=C(C=C8)O)C(=O)O)N(C)C9=CC=CC=C9)O
InChI
InChI=1S/C51H40N12O18S4/c1-25-15-37(42(81-3)24-36(25)59-61-39-22-33(83(72,73)74)16-26-17-34(84(75,76)77)23-41(65)44(26)39)60-62-46-43(85(78,79)80)19-27-18-32(82(69,70)71)21-38(45(27)47(46)66)53-50-54-49(55-51(56-50)63(2)31-7-5-4-6-8-31)52-28-9-11-29(12-10-28)57-58-30-13-14-40(64)35(20-30)48(67)68/h4-24,64-66H,1-3H3,(H,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,52,53,54,55,56)
InChIKey
ZIBLXIXBZLEHCJ-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[[4-[[4-[[8-hydroxy-7-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]amino]-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1236.1466 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1237.1539 307.5
[M+Na]+ 1259.1358 317.2
[M+NH4]+ 1254.1804 315.4
[M+K]+ 1275.1098 313.7
[M-H]- 1235.1393 312.1
[M+Na-2H]- 1257.1213 336.7
[M]+ 1236.1461 314.6
[M]- 1236.1471 314.6
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.