CID 136171072

Einecs 288-994-4

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 275.1
[M+Na]+ 1364.9824 284.2
[M+NH4]+ 1360.0270 281.5
[M+K]+ 1380.9564 283.8
[M-H]- 1340.9859 278.6
[M+Na-2H]- 1362.9679 301.1
[M]+ 1341.9927 280.4
[M]- 1341.9937 280.4
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.