CID 56841962

6420-36-6

Structural Information

Molecular Formula
C45H44N10O11S2
SMILES
CC1=CC(=C(C=C1N=NC2=CC(=CC(=C2C)NC(=O)C3=CC(=CC=C3)N)S(=O)(=O)O)OC)NC(=O)NC4=C(C=C(C(=C4)C)N=NC5=CC(=CC(=C5C)NC(=O)C6=CC(=CC=C6)N)S(=O)(=O)O)OC
InChI
InChI=1S/C45H44N10O11S2/c1-23-13-39(41(65-5)21-33(23)52-54-37-19-31(67(59,60)61)17-35(25(37)3)48-43(56)27-9-7-11-29(46)15-27)50-45(58)51-40-14-24(2)34(22-42(40)66-6)53-55-38-20-32(68(62,63)64)18-36(26(38)4)49-44(57)28-10-8-12-30(47)16-28/h7-22H,46-47H2,1-6H3,(H,48,56)(H,49,57)(H2,50,51,58)(H,59,60,61)(H,62,63,64)
InChIKey
XZZWLTJKKIDVNK-UHFFFAOYSA-N
Compound name
3-[(3-aminobenzoyl)amino]-5-[[4-[[4-[[3-[(3-aminobenzoyl)amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoylamino]-5-methoxy-2-methylphenyl]diazenyl]-4-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

964.26324 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.27052 316.1
[M+Na]+ 987.25246 327.7
[M-H]- 963.25596 322.8
[M+NH4]+ 982.29706 323.3
[M+K]+ 1003.2264 317.2
[M+H-H2O]+ 947.26050 297.9
[M+HCOO]- 1009.2614 322.8
[M+CH3COO]- 1023.2771 324.2
[M+Na-2H]- 985.23791 353.3
[M]+ 964.26269 365.8
[M]- 964.26379 365.8
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.