CID 3065992

2,4'-dibiguanido-4,5-dimethoxydiphenyl sulfone

Structural Information

Molecular Formula
C18H24N10O4S
SMILES
COC1=C(C=C(C(=C1)N=CNN=C(N)N)S(=O)(=O)C2=CC=C(C=C2)N(C(=N)N)C(=N)N)OC
InChI
InChI=1S/C18H24N10O4S/c1-31-13-7-12(25-9-26-27-16(19)20)15(8-14(13)32-2)33(29,30)11-5-3-10(4-6-11)28(17(21)22)18(23)24/h3-9H,1-2H3,(H3,21,22)(H3,23,24)(H,25,26)(H4,19,20,27)
InChIKey
ZKFVGIIUXDGNAB-UHFFFAOYSA-N
Compound name
N-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.17026 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.17754 204.6
[M+Na]+ 499.15948 205.3
[M-H]- 475.16298 212.3
[M+NH4]+ 494.20408 209.8
[M+K]+ 515.13342 205.0
[M+H-H2O]+ 459.16752 192.6
[M+HCOO]- 521.16846 228.7
[M+CH3COO]- 535.18411 266.1
[M+Na-2H]- 497.14493 259.6
[M]+ 476.16971 200.7
[M]- 476.17081 200.7
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.