CID 156321360

Bttes

Structural Information

Molecular Formula
C20H34N10O3S
SMILES
CC(C)(C)N1C=C(N=N1)CN(CC2=CN(N=N2)CCCS(=O)(=O)O)CC3=CN(N=N3)C(C)(C)C
InChI
InChI=1S/C20H34N10O3S/c1-19(2,3)29-14-17(22-25-29)11-27(12-18-15-30(26-23-18)20(4,5)6)10-16-13-28(24-21-16)8-7-9-34(31,32)33/h13-15H,7-12H2,1-6H3,(H,31,32,33)
InChIKey
WMEZDVILBKIODK-UHFFFAOYSA-N
Compound name
3-[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

220
Patents

494.2536 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.26088 207.4
[M+Na]+ 517.24282 214.4
[M+NH4]+ 512.28742 207.1
[M+K]+ 533.21676 218.3
[M-H]- 493.24632 204.3
[M+Na-2H]- 515.22827 211.2
[M]+ 494.25305 207.5
[M]- 494.25415 207.5
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