CID 110440

68516-99-4

Structural Information

Molecular Formula
C28H23N5O18S5
SMILES
C1=CC2=C(C(=C(C=C2C=C1N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O)N=NC5=C(C=C(C=C5)S(=O)(=O)CCOS(=O)(=O)O)O)O
InChI
InChI=1S/C28H23N5O18S5/c29-25-22(54(42,43)44)12-21(53(39,40)41)17-4-6-19(28(36)24(17)25)32-30-14-1-3-16-13(9-14)10-23(55(45,46)47)26(27(16)35)33-31-18-5-2-15(11-20(18)34)52(37,38)8-7-51-56(48,49)50/h1-6,9-12,34-36H,7-8,29H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
MLRVCNBDDURFEG-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-6-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

876.9642 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.97148 248.0
[M+Na]+ 899.95342 255.7
[M+NH4]+ 894.99802 252.9
[M+K]+ 915.92736 254.1
[M-H]- 875.95692 247.8
[M+Na-2H]- 897.93887 275.2
[M]+ 876.96365 251.3
[M]- 876.96475 251.3
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.