CID 136037511

Ec 403-660-1

Structural Information

Molecular Formula
C30H21N5O13S4
SMILES
C1=CC2=C(C=CC(=C2)N=NC3=C4C=CC(=CC4=C(C=C3)N=NC5=C(C6=CC(=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O)S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C30H21N5O13S4/c31-23-14-21-16(11-27(23)51(43,44)45)12-28(52(46,47)48)29(30(21)36)35-34-25-9-8-24(20-7-5-18(13-22(20)25)49(37,38)39)33-32-17-4-6-19-15(10-17)2-1-3-26(19)50(40,41)42/h1-14,36H,31H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
FRAPVKZXRZUJHF-UHFFFAOYSA-N
Compound name
6-amino-4-hydroxy-3-[[7-sulfo-4-[(5-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
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 261.9
[M+Na]+ 809.99112 276.4
[M-H]- 785.99462 266.1
[M+NH4]+ 805.03572 269.2
[M+K]+ 825.96506 263.7
[M+H-H2O]+ 769.99916 250.2
[M+HCOO]- 832.00010 270.2
[M+CH3COO]- 846.01575 273.0
[M+Na-2H]- 807.97657 283.5
[M]+ 787.00135 303.3
[M]- 787.00245 303.3
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

patents stripe