CID 156600048

Ns00134707

Structural Information

Molecular Formula
C30H29FN8O12S3
SMILES
C=CS(=O)(=O)CCOCCNC1=NC(=NC(=N1)F)NC2=CC(=CC(=C2O)C=NC(=C3CC=CC=C3)N=NC4=C(C=CC(=C4)S(=O)(=O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H29FN8O12S3/c1-2-52(43,44)13-12-51-11-10-32-29-35-28(31)36-30(37-29)34-24-16-21(54(48,49)50)14-19(25(24)40)17-33-26(18-6-4-3-5-7-18)39-38-23-15-20(53(45,46)47)8-9-22(23)27(41)42/h2-6,8-9,14-17,40H,1,7,10-13H2,(H,41,42)(H,45,46,47)(H,48,49,50)(H2,32,34,35,36,37)
InChIKey
IMXKZQNVANUPTG-UHFFFAOYSA-N
Compound name
2-[[cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]methylideneamino]methyl]diazenyl]-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.1051 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.11238 259.6
[M+Na]+ 831.09432 269.4
[M-H]- 807.09782 258.5
[M+NH4]+ 826.13892 263.4
[M+K]+ 847.06826 254.0
[M+H-H2O]+ 791.10236 242.5
[M+HCOO]- 853.10330 264.4
[M+CH3COO]- 867.11895 293.7
[M+Na-2H]- 829.07977 277.8
[M]+ 808.10455 293.1
[M]- 808.10565 293.1
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.