CID 44153646

Einecs 277-447-5

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 312.6
[M+Na]+ 1389.0905 322.2
[M+NH4]+ 1384.1351 318.4
[M+K]+ 1405.0645 320.5
[M-H]- 1365.0940 316.6
[M+Na-2H]- 1387.0760 331.2
[M]+ 1366.1008 317.8
[M]- 1366.1018 317.8
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.