CID 134813445

1,3,6-naphthalenetrisulfonic acid, 7-(2-(2-((aminocarbonyl)amino)-4-((4-(cyanoamino)-6-((4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)diazenyl)-, sodium salt (1:?)

Structural Information

Molecular Formula
C29H25N11O16S5
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)NC#N)NC3=CC(=C(C=C3)N=NC4=CC5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C29H25N11O16S5/c30-14-32-27-36-28(33-16-1-4-18(5-2-16)57(42,43)8-7-56-61(53,54)55)38-29(37-27)34-17-3-6-21(22(11-17)35-26(31)41)39-40-23-13-20-15(10-25(23)60(50,51)52)9-19(58(44,45)46)12-24(20)59(47,48)49/h1-6,9-13H,7-8H2,(H3,31,35,41)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,32,33,34,36,37,38)
InChIKey
SBGHASVAGXGRHR-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

943.0084 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.01568 267.6
[M+Na]+ 965.99762 273.8
[M+NH4]+ 961.04222 272.3
[M+K]+ 981.97156 271.2
[M-H]- 942.00112 267.5
[M+Na-2H]- 963.98307 290.3
[M]+ 943.00785 271.1
[M]- 943.00895 271.1
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.