CID 134813453

1078724-03-4

Structural Information

Molecular Formula
C29H25N9O17S5
SMILES
COC1=C(C(=C(C=C1)N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)NC5=CC=C(C=C5)S(=O)(=O)CCOS(=O)(=O)O)NC#N
InChI
InChI=1S/C29H25N9O17S5/c1-54-23-7-6-20(37-38-21-12-18(57(42,43)44)10-15-11-19(58(45,46)47)13-22(39)24(15)21)26(59(48,49)50)25(23)33-29-35-27(31-14-30)34-28(36-29)32-16-2-4-17(5-3-16)56(40,41)9-8-55-60(51,52)53/h2-7,10-13,39H,8-9H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H3,31,32,33,34,35,36)
InChIKey
UFUQEDVRJBJYOO-UHFFFAOYSA-N
Compound name
4-[[3-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

930.9972 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.00448 282.9
[M+Na]+ 953.98642 293.6
[M-H]- 929.98992 279.3
[M+NH4]+ 949.03102 286.2
[M+K]+ 969.96036 279.1
[M+H-H2O]+ 913.99446 270.7
[M+HCOO]- 975.99540 286.6
[M+CH3COO]- 990.01105 288.6
[M+Na-2H]- 951.97187 296.0
[M]+ 930.99665 312.5
[M]- 930.99775 312.5
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.