CID 136858075

Dtxsid401361243

Structural Information

Molecular Formula
C28H24ClN9O17S5
SMILES
COC1=NC(=NC(=N1)NC2=CC(=C(C=C2)S(=O)(=O)O)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC=C(C=C5)S(=O)(=O)CCOS(=O)(=O)O)N)O)Cl
InChI
InChI=1S/C28H24ClN9O17S5/c1-54-28-33-26(29)32-27(34-28)31-15-4-7-18(57(42,43)44)17(12-15)36-38-24-20(59(48,49)50)11-13-10-19(58(45,46)47)23(22(30)21(13)25(24)39)37-35-14-2-5-16(6-3-14)56(40,41)9-8-55-60(51,52)53/h2-7,10-12,39H,8-9,30H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,31,32,33,34)
InChIKey
CXQVKNRQKVAWRF-UHFFFAOYSA-N
Compound name
5-amino-3-[[5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

952.95825 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.96553 256.7
[M+Na]+ 975.94747 270.1
[M-H]- 951.95097 258.4
[M+NH4]+ 970.99207 262.5
[M+K]+ 991.92141 254.5
[M+H-H2O]+ 935.95551 245.9
[M+HCOO]- 997.95645 263.5
[M+CH3COO]- 1011.9721 266.3
[M+Na-2H]- 973.93292 275.7
[M]+ 952.95770 292.2
[M]- 952.95880 292.2
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.