CID 136058591

Einecs 288-045-4

Structural Information

Molecular Formula
C21H21N3O16S4
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC(=C(C=C3O)S(=O)(=O)CCOS(=O)(=O)O)OC)S(=O)(=O)O
InChI
InChI=1S/C21H21N3O16S4/c1-10(25)22-14-7-12(42(30,31)32)5-11-6-18(43(33,34)35)20(21(27)19(11)14)24-23-13-8-16(39-2)17(9-15(13)26)41(28,29)4-3-40-44(36,37)38/h5-9,26-27H,3-4H2,1-2H3,(H,22,25)(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
JGCZLLQOORBXNF-UHFFFAOYSA-N
Compound name
5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

698.98047 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.98775 224.1
[M+Na]+ 721.96969 230.5
[M+NH4]+ 717.01429 227.5
[M+K]+ 737.94363 228.8
[M-H]- 697.97319 221.2
[M+Na-2H]- 719.95514 249.5
[M]+ 698.97992 225.5
[M]- 698.98102 225.5
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