CID 101346724

Dtxsid101383692

Structural Information

Molecular Formula
C31H31N9O16S5
SMILES
CC(=O)NC1=C(C=CC(=C1)NC2=NC(=NC(=N2)NC3=CC(=CC=C3)S(=O)(=O)CCOS(=O)(=O)O)NCCS(=O)(=O)O)N=NC4=CC5=C(C=CC=C5S(=O)(=O)O)C(=C4)S(=O)(=O)O
InChI
InChI=1S/C31H31N9O16S5/c1-18(41)33-26-16-20(8-9-25(26)40-39-21-15-24-23(28(17-21)60(50,51)52)6-3-7-27(24)59(47,48)49)35-31-37-29(32-10-12-58(44,45)46)36-30(38-31)34-19-4-2-5-22(14-19)57(42,43)13-11-56-61(53,54)55/h2-9,14-17H,10-13H2,1H3,(H,33,41)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,32,34,35,36,37,38)
InChIKey
JCKMIGBJNHGRSX-UHFFFAOYSA-N
Compound name
3-[[2-acetamido-4-[[4-(2-sulfoethylamino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

945.04926 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.05654 271.3
[M+Na]+ 968.03848 283.9
[M-H]- 944.04198 272.8
[M+NH4]+ 963.08308 276.8
[M+K]+ 984.01242 268.7
[M+H-H2O]+ 928.04652 258.5
[M+HCOO]- 990.04746 277.4
[M+CH3COO]- 1004.0631 279.8
[M+Na-2H]- 966.02393 288.8
[M]+ 945.04871 308.3
[M]- 945.04981 308.3
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.