CID 111640

Einecs 272-425-1

Structural Information

Molecular Formula
C24H21N3O14S4
SMILES
CC(=O)NC1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H21N3O14S4/c1-13(28)25-16-4-5-19-15(8-16)10-22(44(35,36)37)23(24(19)29)27-26-17-3-2-14-9-18(43(32,33)34)12-21(20(14)11-17)42(30,31)7-6-41-45(38,39)40/h2-5,8-12,29H,6-7H2,1H3,(H,25,28)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKey
OMPCKRFCEXYWEZ-UHFFFAOYSA-N
Compound name
7-acetamido-4-hydroxy-3-[[6-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

702.99066 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.99794 230.0
[M+Na]+ 725.97988 236.8
[M+NH4]+ 721.02448 233.7
[M+K]+ 741.95382 235.0
[M-H]- 701.98338 227.8
[M+Na-2H]- 723.96533 254.7
[M]+ 702.99011 231.8
[M]- 702.99121 231.8
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