CID 165360010

Dtxsid601335686

Structural Information

Molecular Formula
C35H31N8O13S3
SMILES
C1CC(CCC1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)[N+]7=CC=CC(=C7)C(=O)O
InChI
InChI=1S/C35H30N8O13S3/c36-29-26(59(54,55)56)15-24(27-28(29)31(45)22-6-2-1-5-21(22)30(27)44)37-18-7-9-19(10-8-18)38-33-40-34(42-35(41-33)43-13-3-4-17(16-43)32(46)47)39-23-14-20(57(48,49)50)11-12-25(23)58(51,52)53/h1-6,11-16,18-19H,7-10H2,(H8-,36,37,38,39,40,41,42,44,45,46,47,48,49,50,51,52,53,54,55,56)/p+1
InChIKey
KHHIBSCKFNVQFD-UHFFFAOYSA-O
Compound name
1-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

867.11725 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.12453 260.6
[M+Na]+ 890.10647 273.8
[M-H]- 866.10997 258.2
[M+NH4]+ 885.15107 265.9
[M+K]+ 906.08041 258.1
[M+H-H2O]+ 850.11451 245.9
[M+HCOO]- 912.11545 266.9
[M+CH3COO]- 926.13110 269.8
[M+Na-2H]- 888.09192 278.2
[M]+ 867.11670 306.3
[M]- 867.11780 306.3
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.