CID 177845320

Dtxsid401384001

Structural Information

Molecular Formula
C34H30N8O17S5
SMILES
COC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)NC5=CC(=CC=C5)S(=O)(=O)O)NC6=CC(=CC=C6)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H30N8O17S5/c1-58-23-9-11-27(28(18-23)62(49,50)51)41-42-30-29(63(52,53)54)15-19-14-22(8-10-26(19)31(30)43)37-34-39-32(38-33(40-34)36-21-5-3-7-25(17-21)61(46,47)48)35-20-4-2-6-24(16-20)60(44,45)13-12-59-64(55,56)57/h2-11,14-18,43H,12-13H2,1H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H3,35,36,37,38,39,40)
InChIKey
AMPBBDFULWRQQF-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]-7-[[4-(3-sulfoanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

982.03326 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.04054 278.3
[M+Na]+ 1005.0225 292.7
[M-H]- 981.02598 280.6
[M+NH4]+ 1000.0671 284.4
[M+K]+ 1020.9964 275.9
[M+H-H2O]+ 965.03052 265.7
[M+HCOO]- 1027.0315 284.9
[M+CH3COO]- 1041.0471 287.1
[M+Na-2H]- 1003.0079 294.2
[M]+ 982.03271 315.9
[M]- 982.03381 315.9
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.