CID 170840434

Slknqdbdxsprlz-uhfffaoysa-f

Structural Information

Molecular Formula
C35H24ClN9O21S6
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)N=C2NC(=NC3=CC(=CC(=C3)S(=O)(=O)O)N=NC4=C(C=C5C(=C4O)C=CC(=C5N=NC6=C(C7=C(C=C(C=C7C=C6S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O)S(=O)(=O)O)NC(=N2)Cl
InChI
InChI=1S/C35H24ClN9O21S6/c36-33-39-34(37-15-2-1-3-18(9-15)67(49,50)51)41-35(40-33)38-16-8-17(11-20(10-16)69(55,56)57)42-44-29-26(72(64,65)66)13-22-21(31(29)47)4-5-23(46)28(22)43-45-30-25(71(61,62)63)7-14-6-19(68(52,53)54)12-24(70(58,59)60)27(14)32(30)48/h1-13,46-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,37,38,39,40,41)
InChIKey
WOGGRCJWQXUFQC-UHFFFAOYSA-N
Compound name
7-[[6-[[3-[[6-chloro-4-(3-sulfophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-5-sulfophenyl]diazenyl]-2,5-dihydroxy-7-sulfonaphthalen-1-yl]diazenyl]-8-hydroxynaphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1132.9099 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1133.9172 256.7
[M+Na]+ 1155.8991 265.6
[M+NH4]+ 1150.9437 263.0
[M+K]+ 1171.8731 265.1
[M-H]- 1131.9026 259.1
[M+Na-2H]- 1153.8846 285.0
[M]+ 1132.9094 261.6
[M]- 1132.9104 261.6
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.