CID 166436

74186-17-7

Structural Information

Molecular Formula
C23H21N5O12S2
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)OCCCS(=O)(=O)O)N=NC3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C23H21N5O12S2/c1-13-9-19(27-24-14-3-6-20(29)16(10-14)23(30)31)21(40-7-2-8-41(34,35)36)12-18(13)26-25-17-5-4-15(28(32)33)11-22(17)42(37,38)39/h3-6,9-12,29H,2,7-8H2,1H3,(H,30,31)(H,34,35,36)(H,37,38,39)
InChIKey
LTYCMMGSYHPCED-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[[5-methyl-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

623.0628 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.07008 230.2
[M+Na]+ 646.05202 228.8
[M-H]- 622.05552 237.3
[M+NH4]+ 641.09662 227.6
[M+K]+ 662.02596 222.5
[M+H-H2O]+ 606.06006 222.0
[M+HCOO]- 668.06100 243.7
[M+CH3COO]- 682.07665 258.7
[M+Na-2H]- 644.03747 262.1
[M]+ 623.06225 270.6
[M]- 623.06335 270.6
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

No patent data available for this compound.