CID 102438207

71033-16-4

Structural Information

Molecular Formula
C42H28N6O18S6
SMILES
C1=CC(=CC=C1/C=C/C2=C(C=C(C=C2)N3N=C4C5=C(C(=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)C=CC4=N3)S(=O)(=O)O)/C=C/C6=C(C=C(C=C6)N7N=C8C9=C(C(=CC(=C9)S(=O)(=O)O)S(=O)(=O)O)C=CC8=N7)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)/b7-5+,8-6+
InChIKey
KCHKRWNYDVLYQD-KQQUZDAGSA-N
Compound name
2-[4-[(E)-2-[4-[(E)-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

2
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 283.0
[M+Na]+ 1118.9676 292.6
[M+NH4]+ 1114.0122 288.2
[M+K]+ 1134.9416 291.6
[M-H]- 1094.9711 285.3
[M+Na-2H]- 1116.9531 302.0
[M]+ 1095.9779 287.1
[M]- 1095.9789 287.1
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

patents stripe