CID 175980

104744-49-2

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 307.5
[M+Na]+ 970.24368 312.4
[M-H]- 946.24718 316.2
[M+NH4]+ 965.28828 313.0
[M+K]+ 986.21762 302.9
[M+H-H2O]+ 930.25172 285.3
[M+HCOO]- 992.25266 312.6
[M+CH3COO]- 1006.2683 314.3
[M+Na-2H]- 968.22913 347.1
[M]+ 947.25391 356.3
[M]- 947.25501 356.3
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.