CID 135511084

3-[(e)-(4-ethoxycarbonyl-1h-pyrazol-3-yl)azo]-7-[[6-[(e)-(4-ethoxycarbonyl-1h-pyrazol-3-yl)azo]-5-hydroxy-7-sulfo-2-naphthyl]carbamoylamino]-4-hydroxy-naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C33H28N10O13S2
SMILES
CCOC(=O)C1=CNN=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=NNC=C6C(=O)OCC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C33H28N10O13S2/c1-3-55-31(46)21-13-34-40-29(21)42-38-25-23(57(49,50)51)11-15-9-17(5-7-19(15)27(25)44)36-33(48)37-18-6-8-20-16(10-18)12-24(58(52,53)54)26(28(20)45)39-43-30-22(14-35-41-30)32(47)56-4-2/h5-14,44-45H,3-4H2,1-2H3,(H,34,40)(H,35,41)(H2,36,37,48)(H,49,50,51)(H,52,53,54)
InChIKey
UGVAPMMGOLWCMS-UHFFFAOYSA-N
Compound name
3-[(4-ethoxycarbonyl-1H-pyrazol-3-yl)diazenyl]-7-[[6-[(4-ethoxycarbonyl-1H-pyrazol-3-yl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.12787 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.13515 268.1
[M+Na]+ 859.11709 278.3
[M-H]- 835.12059 268.1
[M+NH4]+ 854.16169 272.7
[M+K]+ 875.09103 270.5
[M+H-H2O]+ 819.12513 250.1
[M+HCOO]- 881.12607 273.2
[M+CH3COO]- 895.14172 275.8
[M+Na-2H]- 857.10254 279.8
[M]+ 836.12732 305.3
[M]- 836.12842 305.3
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

No patent data available for this compound.