CID 3063093

Guanidine, (2-(hexahydro-4-((3,4,5-trimethoxyphenyl)methyl)-1h-1,4-diazepin-1-yl)ethyl)-, sulfate (2:1)

Structural Information

Molecular Formula
C18H31N5O3
SMILES
COC1=CC(=CC(=C1OC)OC)CN2CCCN(CC2)CCN=C(N)N
InChI
InChI=1S/C18H31N5O3/c1-24-15-11-14(12-16(25-2)17(15)26-3)13-23-7-4-6-22(9-10-23)8-5-21-18(19)20/h11-12H,4-10,13H2,1-3H3,(H4,19,20,21)
InChIKey
ZCTPCCLMSBYONV-UHFFFAOYSA-N
Compound name
2-[2-[4-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.24268 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.24996 188.4
[M+Na]+ 388.23190 190.3
[M-H]- 364.23540 193.2
[M+NH4]+ 383.27650 196.9
[M+K]+ 404.20584 193.9
[M+H-H2O]+ 348.23994 176.9
[M+HCOO]- 410.24088 207.0
[M+CH3COO]- 424.25653 226.5
[M+Na-2H]- 386.21735 187.3
[M]+ 365.24213 184.9
[M]- 365.24323 184.9
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.