CID 170840434

276-550-2

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 277.8
[M+Na]+ 1155.8991 292.9
[M-H]- 1131.9026 282.8
[M+NH4]+ 1150.9437 284.9
[M+K]+ 1171.8731 277.1
[M+H-H2O]+ 1115.9072 269.0
[M+HCOO]- 1177.9081 285.4
[M+CH3COO]- 1191.9238 287.3
[M+Na-2H]- 1153.8846 296.5
[M]+ 1132.9094 315.3
[M]- 1132.9104 315.3
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.