CID 138396965

1078723-13-3

Structural Information

Molecular Formula
C31H24ClN7O16S5
SMILES
C1=CC=C2C(=C1)C=C(C=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)CCOS(=O)(=O)O)Cl)O
InChI
InChI=1S/C31H24ClN7O16S5/c32-29-35-30(33-18-5-7-20(8-6-18)56(41,42)10-9-55-60(52,53)54)37-31(36-29)34-23-15-21(57(43,44)45)12-17-13-25(59(49,50)51)27(28(40)26(17)23)39-38-19-11-16-3-1-2-4-22(16)24(14-19)58(46,47)48/h1-8,11-15,40H,9-10H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,33,34,35,36,37)
InChIKey
YVFQQFCCBGROKR-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

944.95715 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.96443 245.5
[M+Na]+ 967.94637 254.2
[M+NH4]+ 962.99097 250.9
[M+K]+ 983.92031 253.3
[M-H]- 943.94987 246.2
[M+Na-2H]- 965.93182 271.8
[M]+ 944.95660 249.2
[M]- 944.95770 249.2
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.