CID 17294

Black pn

Structural Information

Molecular Formula
C28H21N5O14S4
SMILES
CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H21N5O14S4/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKey
RXERRVKLABZRCU-UHFFFAOYSA-N
Compound name
4-acetamido-5-hydroxy-6-[[7-sulfo-4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

7177
Patents

778.99677 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.00405 241.9
[M+Na]+ 801.98599 249.3
[M+NH4]+ 797.03059 246.6
[M+K]+ 817.95993 247.1
[M-H]- 777.98949 241.0
[M+Na-2H]- 799.97144 268.3
[M]+ 778.99622 244.8
[M]- 778.99732 244.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe