CID 135755653

Einecs 281-619-5

Structural Information

Molecular Formula
C26H26ClN9O12S3
SMILES
CCN1C(=C(C(=C(C1=O)N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)NC4=CC(=CC=C4)S(=O)(=O)CCOS(=O)(=O)O)Cl)S(=O)(=O)O)C)C(=O)N)O
InChI
InChI=1S/C26H26ClN9O12S3/c1-3-36-22(38)19(21(28)37)13(2)20(23(36)39)35-34-17-12-15(7-8-18(17)50(42,43)44)30-26-32-24(27)31-25(33-26)29-14-5-4-6-16(11-14)49(40,41)10-9-48-51(45,46)47/h4-8,11-12,38H,3,9-10H2,1-2H3,(H2,28,37)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33)
InChIKey
IEHBIQLIGGUSFP-UHFFFAOYSA-N
Compound name
2-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxopyridin-3-yl)diazenyl]-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

787.0552 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.06248 227.1
[M+Na]+ 810.04442 234.8
[M+NH4]+ 805.08902 232.1
[M+K]+ 826.01836 232.3
[M-H]- 786.04792 226.1
[M+Na-2H]- 808.02987 251.8
[M]+ 787.05465 230.2
[M]- 787.05575 230.2
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.