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]+ 809.112376 259.6
[M+Na]+ 831.094318 269.4
[M-H]- 807.097824 258.5
[M+NH4]+ 826.138923 263.4
[M+K]+ 847.068258 254.0
[M+H-H2O]+ 791.102360 242.5
[M+HCOO]- 853.103301 264.4
[M+CH3COO]- 867.118951 293.7
[M+Na-2H]- 829.079766 277.8
[M]+ 808.10455142 293.1
[M]- 808.10564858 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.