CID 135730717

156653-67-7

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
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 241.4
[M+Na]+ 810.04442 252.7
[M-H]- 786.04792 239.2
[M+NH4]+ 805.08902 245.4
[M+K]+ 826.01836 236.0
[M+H-H2O]+ 770.05246 226.2
[M+HCOO]- 832.05340 246.8
[M+CH3COO]- 846.06905 250.2
[M+Na-2H]- 808.02987 258.7
[M]+ 787.05465 274.3
[M]- 787.05575 274.3
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