CID 3063095

1-(3,4,5-trimethoxybenzoyl)-4-(2-guanidinoethyl)-perhydro-1,4-diazepine sulphate (2:1)

Structural Information

Molecular Formula
C18H29N5O4
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCCN(CC2)CCN=C(N)N
InChI
InChI=1S/C18H29N5O4/c1-25-14-11-13(12-15(26-2)16(14)27-3)17(24)23-7-4-6-22(9-10-23)8-5-21-18(19)20/h11-12H,4-10H2,1-3H3,(H4,19,20,21)
InChIKey
HLHFRYVXNXEDBR-UHFFFAOYSA-N
Compound name
2-[2-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.22195 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.22923 190.5
[M+Na]+ 402.21117 195.5
[M+NH4]+ 397.25577 193.3
[M+K]+ 418.18511 193.5
[M-H]- 378.21467 191.8
[M+Na-2H]- 400.19662 192.4
[M]+ 379.22140 190.9
[M]- 379.22250 190.9
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.