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 190.1
[M+Na]+ 402.21117 191.9
[M-H]- 378.21467 195.1
[M+NH4]+ 397.25577 197.9
[M+K]+ 418.18511 196.5
[M+H-H2O]+ 362.21921 178.7
[M+HCOO]- 424.22015 208.2
[M+CH3COO]- 438.23580 228.2
[M+Na-2H]- 400.19662 188.2
[M]+ 379.22140 186.6
[M]- 379.22250 186.6
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.