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 329.1
[M+Na]+ 1259.1358 343.6
[M-H]- 1235.1393 335.2
[M+NH4]+ 1254.1804 336.3
[M+K]+ 1275.1098 327.5
[M+H-H2O]+ 1219.1439 314.1
[M+HCOO]- 1281.1448 335.4
[M+CH3COO]- 1295.1605 336.2
[M+Na-2H]- 1257.1213 354.3
[M]+ 1236.1461 375.9
[M]- 1236.1471 375.9
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.