CID 136171072

2,7-naphthalenedisulfonic acid, 4,4'-(1,4-piperazinediylbis((6-chloro-1,3,5-triazine-4,2-diyl)imino))bis(5-hydroxy-6-((4-methyl-2-sulfophenyl)azo)-, potassium sodium salt

Structural Information

Molecular Formula
C44H36Cl2N14O20S6
SMILES
CC1=CC(=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)Cl)N5CCN(CC5)C6=NC(=NC(=N6)NC7=C8C(=CC(=C7)S(=O)(=O)O)C=C(C(=C8O)N=NC9=C(C=C(C=C9)C)S(=O)(=O)O)S(=O)(=O)O)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C44H36Cl2N14O20S6/c1-19-3-5-25(29(11-19)83(69,70)71)55-57-35-31(85(75,76)77)15-21-13-23(81(63,64)65)17-27(33(21)37(35)61)47-41-49-39(45)51-43(53-41)59-7-9-60(10-8-59)44-52-40(46)50-42(54-44)48-28-18-24(82(66,67)68)14-22-16-32(86(78,79)80)36(38(62)34(22)28)58-56-26-6-4-20(2)12-30(26)84(72,73)74/h3-6,11-18,61-62H,7-10H2,1-2H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,47,49,51,53)(H,48,50,52,54)
InChIKey
PKZXLWZXWKEPIK-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[4-[4-chloro-6-[[8-hydroxy-7-[(4-methyl-2-sulfophenyl)diazenyl]-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1341.9932 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1343.0005 277.1
[M+Na]+ 1364.9824 292.6
[M-H]- 1340.9859 278.4
[M+NH4]+ 1360.0270 283.0
[M+K]+ 1380.9564 273.1
[M+H-H2O]+ 1324.9905 268.1
[M+HCOO]- 1386.9914 283.5
[M+CH3COO]- 1401.0071 285.2
[M+Na-2H]- 1362.9679 291.6
[M]+ 1341.9927 313.1
[M]- 1341.9937 313.1
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.