CID 175980

Einecs 306-579-9

Structural Information

Molecular Formula
C45H41N9O13S
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)NC(=O)NC4=CC=C(C=C4)S(=O)(=O)O)C(=O)O)C)NC(=O)C(C(=O)C)N=NC5=C(C=C(C=C5)NC(=O)C)C(=O)O
InChI
InChI=1S/C45H41N9O13S/c1-22-18-27(6-14-35(22)49-41(58)39(24(3)55)53-51-37-16-10-30(46-26(5)57)20-33(37)43(60)61)28-7-15-36(23(2)19-28)50-42(59)40(25(4)56)54-52-38-17-11-31(21-34(38)44(62)63)48-45(64)47-29-8-12-32(13-9-29)68(65,66)67/h6-21,39-40H,1-5H3,(H,46,57)(H,49,58)(H,50,59)(H,60,61)(H,62,63)(H2,47,48,64)(H,65,66,67)
InChIKey
NJKVCDXMBWHEDG-UHFFFAOYSA-N
Compound name
5-acetamido-2-[[1-[4-[4-[[2-[[2-carboxy-4-[(4-sulfophenyl)carbamoylamino]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-methylphenyl]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

947.25446 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.26174 291.7
[M+Na]+ 970.24368 299.8
[M+NH4]+ 965.28828 300.0
[M+K]+ 986.21762 293.2
[M-H]- 946.24718 294.9
[M+Na-2H]- 968.22913 322.3
[M]+ 947.25391 298.9
[M]- 947.25501 298.9
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.