CID 204571

Hydrotypic blue

Structural Information

Molecular Formula
C26H19N5O15S4
SMILES
C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N)O)N=NC4=C(C5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C26H19N5O15S4/c27-17-9-15(47(35,36)37)5-11-7-19(49(41,42)43)23(25(33)21(11)17)30-28-13-1-3-14(4-2-13)29-31-24-20(50(44,45)46)8-12-6-16(48(38,39)40)10-18(32)22(12)26(24)34/h1-10,32-34H,27H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
RGDISAMCGSLWMJ-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.9761 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.98338 237.5
[M+Na]+ 791.96532 244.8
[M+NH4]+ 787.00992 242.1
[M+K]+ 807.93926 243.2
[M-H]- 767.96882 236.5
[M+Na-2H]- 789.95077 263.8
[M]+ 768.97555 240.4
[M]- 768.97665 240.4
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.