CID 135484802

Nsc633424

Structural Information

Molecular Formula
C40H32N8O18S6
SMILES
C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)N4NC5=C(N4)C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)/C=C/C6=C(C=C(C=C6)N7NC8=C(N7)C=CC(=C8)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H32N8O18S6/c49-67(50,51)31-13-15-33-35(21-31)45-47(43-33)29-11-7-25(39(19-29)71(61,62)63)3-1-23-5-9-27(17-37(23)69(55,56)57)41-42-28-10-6-24(38(18-28)70(58,59)60)2-4-26-8-12-30(20-40(26)72(64,65)66)48-44-34-16-14-32(68(52,53)54)22-36(34)46-48/h1-22,43-46H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b3-1+,4-2+,42-41?
InChIKey
RPEDVXAMRJZXOD-VRFZOIQQSA-N
Compound name
2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-(5-sulfo-1,3-dihydrobenzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]-1,3-dihydrobenzotriazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1104.0159 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1105.0232 265.4
[M+Na]+ 1127.0051 281.9
[M-H]- 1103.0086 267.2
[M+NH4]+ 1122.0497 271.8
[M+K]+ 1142.9791 267.0
[M+H-H2O]+ 1087.0132 254.5
[M+HCOO]- 1149.0141 272.5
[M+CH3COO]- 1163.0298 274.7
[M+Na-2H]- 1124.9906 268.8
[M]+ 1104.0154 299.8
[M]- 1104.0164 299.8
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.