CID 136075737

Iron(1+), bis(1-(5-((3-(4-((5-(aminosulfonyl)-2-hydroxyphenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)phenyl)azo)-1-(3-(dimethylamino)propyl)-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)pyridiniumato(2-))-, salt with 2-hydroxypropanoic acid (1:1), bis(2-hydroxypropanoate) (salt)

Structural Information

Molecular Formula
C32H35N10O6S
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)S(=O)(=O)N)O)C3=CC=C(C=C3)N=NC4=C(N(C(=O)C(=C4C)[N+]5=CC=CC=C5)CCCN(C)C)O
InChI
InChI=1S/C32H34N10O6S/c1-20-27(30(44)41(18-8-15-39(3)4)32(46)29(20)40-16-6-5-7-17-40)36-34-22-9-11-23(12-10-22)42-31(45)28(21(2)38-42)37-35-25-19-24(49(33,47)48)13-14-26(25)43/h5-7,9-14,16-17,19,28H,8,15,18H2,1-4H3,(H3-,33,34,37,43,44,46,47,48)/p+1
InChIKey
GZJCCMVNVVWOJJ-UHFFFAOYSA-O
Compound name
3-[[1-[4-[[1-[3-(dimethylamino)propyl]-2-hydroxy-4-methyl-6-oxo-5-pyridin-1-ium-1-ylpyridin-3-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-hydroxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

687.24615 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.25343 262.7
[M+Na]+ 710.23537 266.8
[M-H]- 686.23887 278.1
[M+NH4]+ 705.27997 257.6
[M+K]+ 726.20931 256.8
[M+H-H2O]+ 670.24341 250.8
[M+HCOO]- 732.24435 281.1
[M+CH3COO]- 746.26000 287.7
[M+Na-2H]- 708.22082 273.9
[M]+ 687.24560 301.0
[M]- 687.24670 301.0
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.