CID 44153646

Hexasodium 2,2'-((6-morpholino-1,3,5-triazine-2,4-diyl)bis(imino(2-sulphonato-4,1-phenylene)vinylene(3-sulphonato-4,1-phenylene)))bis(2h-naphtho(1,2-d)triazole-5-sulphonate)

Structural Information

Molecular Formula
C55H42N12O19S6
SMILES
C1COCCN1C2=NC(=NC(=N2)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N5N=C6C=C(C7=CC=CC=C7C6=N5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC8=CC(=C(C=C8)/C=C/C9=C(C=C(C=C9)N1N=C2C=C(C3=CC=CC=C3C2=N1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C55H42N12O19S6/c68-87(69,70)45-25-35(17-13-31(45)9-11-33-15-19-37(27-47(33)89(74,75)76)66-61-43-29-49(91(80,81)82)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-86-24-22-65)57-36-18-14-32(46(26-36)88(71,72)73)10-12-34-16-20-38(28-48(34)90(77,78)79)67-62-44-30-50(92(83,84)85)40-6-2-4-8-42(40)52(44)64-67/h1-20,25-30H,21-24H2,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H2,56,57,58,59,60)/b11-9+,12-10+
InChIKey
DBEVJNVCHPOQRA-WGDLNXRISA-N
Compound name
2-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[3-sulfo-4-[(E)-2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1366.1013 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1367.1086 268.6
[M+Na]+ 1389.0905 286.5
[M-H]- 1365.0940 269.7
[M+NH4]+ 1384.1351 275.4
[M+K]+ 1405.0645 268.6
[M+H-H2O]+ 1349.0986 260.1
[M+HCOO]- 1411.0995 276.0
[M+CH3COO]- 1425.1152 277.8
[M+Na-2H]- 1387.0760 271.3
[M]+ 1366.1008 308.9
[M]- 1366.1018 308.9
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.