CID 138395881

Dtxsid20890127

Structural Information

Molecular Formula
C42H28N6O18S6
SMILES
C1=CC(=CC=C1C=CC2=C(C=C(C=C2)N3N=C4C=CC5=C(C4=N3)C=C(C=C5S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C=CC6=C(C=C(C=C6)N7N=C8C=CC9=C(C8=N7)C=C(C=C9S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H28N6O18S6/c49-67(50,51)29-19-33-31(39(21-29)71(61,62)63)13-15-35-41(33)45-47(43-35)27-11-9-25(37(17-27)69(55,56)57)7-5-23-1-2-24(4-3-23)6-8-26-10-12-28(18-38(26)70(58,59)60)48-44-36-16-14-32-34(42(36)46-48)20-30(68(52,53)54)22-40(32)72(64,65)66/h1-22H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
InChIKey
KCHKRWNYDVLYQD-UHFFFAOYSA-N
Compound name
2-[4-[2-[4-[2-[4-(6,8-disulfobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]phenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1095.9784 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1096.9857 254.9
[M+Na]+ 1118.9676 273.7
[M-H]- 1094.9711 258.1
[M+NH4]+ 1114.0122 262.4
[M+K]+ 1134.9416 255.5
[M+H-H2O]+ 1078.9757 245.9
[M+HCOO]- 1140.9766 263.5
[M+CH3COO]- 1154.9923 266.0
[M+Na-2H]- 1116.9531 255.2
[M]+ 1095.9779 293.2
[M]- 1095.9789 293.2
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.