CID 44150995

Tetrasodium 3,3'-(piperazine-1,4-diyl-bis((6-chloro-1,3,5-triazine-2,4-diyl)amino(2-acetylamino-4,1-phenylene)azo))bis(naphthalene-1,5-disulfonate)

Structural Information

Molecular Formula
C46H38Cl2N16O14S4
SMILES
CC(=O)NC1=C(C=CC(=C1)NC2=NC(=NC(=N2)Cl)N3CCN(CC3)C4=NC(=NC(=N4)NC5=CC(=C(C=C5)N=NC6=CC7=C(C=CC=C7S(=O)(=O)O)C(=C6)S(=O)(=O)O)NC(=O)C)Cl)N=NC8=CC9=C(C=CC=C9S(=O)(=O)O)C(=C8)S(=O)(=O)O
InChI
InChI=1S/C46H38Cl2N16O14S4/c1-23(65)49-35-19-25(9-11-33(35)61-59-27-17-31-29(39(21-27)81(73,74)75)5-3-7-37(31)79(67,68)69)51-43-53-41(47)55-45(57-43)63-13-15-64(16-14-63)46-56-42(48)54-44(58-46)52-26-10-12-34(36(20-26)50-24(2)66)62-60-28-18-32-30(40(22-28)82(76,77)78)6-4-8-38(32)80(70,71)72/h3-12,17-22H,13-16H2,1-2H3,(H,49,65)(H,50,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,51,53,55,57)(H,52,54,56,58)
InChIKey
ZHEDARHMMUQQLG-UHFFFAOYSA-N
Compound name
3-[[2-acetamido-4-[[4-[4-[4-[3-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1236.1013 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1237.1086 273.1
[M+Na]+ 1259.0905 286.5
[M-H]- 1235.0940 272.0
[M+NH4]+ 1254.1351 278.1
[M+K]+ 1275.0645 267.8
[M+H-H2O]+ 1219.0986 258.4
[M+HCOO]- 1281.0995 278.5
[M+CH3COO]- 1295.1152 280.6
[M+Na-2H]- 1257.0760 291.1
[M]+ 1236.1008 315.4
[M]- 1236.1018 315.4
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.