CID 136498064

90459-02-2

Structural Information

Molecular Formula
C30H21N5O13S4
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O)S(=O)(=O)O
InChI
InChI=1S/C30H21N5O13S4/c31-22-14-17(50(40,41)42)11-15-12-27(52(46,47)48)29(30(36)28(15)22)35-34-23-7-8-25(21-13-16(49(37,38)39)5-6-19(21)23)33-32-24-9-10-26(51(43,44)45)20-4-2-1-3-18(20)24/h1-14,36H,31H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
NIIPIECBVCEXBV-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-3-[[6-sulfo-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

787.0019 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.00918 246.8
[M+Na]+ 809.99112 254.2
[M+NH4]+ 805.03572 251.4
[M+K]+ 825.96506 252.5
[M-H]- 785.99462 246.2
[M+Na-2H]- 807.97657 272.1
[M]+ 787.00135 249.7
[M]- 787.00245 249.7
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.