CID 136607025

Dtxsid001361172

Structural Information

Molecular Formula
C27H19N3O15S4
SMILES
C1=CC=C(C(=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C5=C(C=C4)C(=CC=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C27H19N3O15S4/c31-20-6-2-1-4-17(20)27(33)28-19-12-14(46(34,35)36)10-13-11-22(48(40,41)42)24(25(32)23(13)19)30-29-18-9-8-15-16(26(18)49(43,44)45)5-3-7-21(15)47(37,38)39/h1-12,31-32H,(H,28,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKey
ISJZSQDHOXIPRD-UHFFFAOYSA-N
Compound name
3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

752.9699 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.97718 243.6
[M+Na]+ 775.95912 257.5
[M-H]- 751.96262 248.1
[M+NH4]+ 771.00372 250.5
[M+K]+ 791.93306 243.6
[M+H-H2O]+ 735.96716 231.9
[M+HCOO]- 797.96810 252.0
[M+CH3COO]- 811.98375 255.3
[M+Na-2H]- 773.94457 263.9
[M]+ 752.96935 280.3
[M]- 752.97045 280.3
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