CID 89339928

Dtxsid101369812

Structural Information

Molecular Formula
C37H33ClN8O11S3
SMILES
CC1=C(C(=C(C(=C1NC2=NC(=NC(=N2)NC3=CC=CC(=C3)C(=O)NCCS(=O)(=O)C=C)Cl)C)S(=O)(=O)O)C)NC4=CC(=C(C5=C4C(=O)C6=CC=CC=C6C5=O)N)S(=O)(=O)O
InChI
InChI=1S/C37H33ClN8O11S3/c1-5-58(50,51)14-13-40-34(49)20-9-8-10-21(15-20)41-36-44-35(38)45-37(46-36)43-30-17(2)29(18(3)33(19(30)4)60(55,56)57)42-24-16-25(59(52,53)54)28(39)27-26(24)31(47)22-11-6-7-12-23(22)32(27)48/h5-12,15-16,42H,1,13-14,39H2,2-4H3,(H,40,49)(H,52,53,54)(H,55,56,57)(H2,41,43,44,45,46)
InChIKey
MQHCXMGKUTVEOQ-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[[4-chloro-6-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

896.11194 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.11922 262.7
[M+Na]+ 919.10116 276.1
[M-H]- 895.10466 263.3
[M+NH4]+ 914.14576 268.5
[M+K]+ 935.07510 259.8
[M+H-H2O]+ 879.10920 248.6
[M+HCOO]- 941.11014 269.4
[M+CH3COO]- 955.12579 272.3
[M+Na-2H]- 917.08661 284.3
[M]+ 896.11139 302.6
[M]- 896.11249 302.6
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.