CID 101448048

Dtxsid301387907

Structural Information

Molecular Formula
C33H34N10O14S4
SMILES
COC1=C(C=CC(=C1)N=NC2=CC(=CC=C2)S(=O)(=O)O)NC3=NC(=NC(=N3)NCCS(=O)(=O)O)NC4=C(C=C(C=C4)N=NC5=CC(=CC=C5)S(=O)(=O)O)OCCCS(=O)(=O)O
InChI
InChI=1S/C33H34N10O14S4/c1-56-29-19-23(42-40-21-5-2-7-25(17-21)60(50,51)52)9-11-27(29)35-32-37-31(34-13-16-59(47,48)49)38-33(39-32)36-28-12-10-24(20-30(28)57-14-4-15-58(44,45)46)43-41-22-6-3-8-26(18-22)61(53,54)55/h2-3,5-12,17-20H,4,13-16H2,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,34,35,36,37,38,39)
InChIKey
FZYTYGRQVKXDEN-UHFFFAOYSA-N
Compound name
3-[[3-methoxy-4-[[4-(2-sulfoethylamino)-6-[4-[(3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

922.1139 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.12118 284.2
[M+Na]+ 945.10312 296.5
[M-H]- 921.10662 284.5
[M+NH4]+ 940.14772 289.2
[M+K]+ 961.07706 281.3
[M+H-H2O]+ 905.11116 268.6
[M+HCOO]- 967.11210 289.5
[M+CH3COO]- 981.12775 291.7
[M+Na-2H]- 943.08857 302.8
[M]+ 922.11335 321.7
[M]- 922.11445 321.7
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

patents stripe