CID 135410312

O-desmethyltegaserod

Structural Information

Molecular Formula
C15H21N5O
SMILES
CCCCCN=C(N)N/N=C/C1=CNC2=C1C=C(C=C2)O
InChI
InChI=1S/C15H21N5O/c1-2-3-4-7-17-15(16)20-19-10-11-9-18-14-6-5-12(21)8-13(11)14/h5-6,8-10,18,21H,2-4,7H2,1H3,(H3,16,17,20)/b19-10+
InChIKey
XOIKMYVDZKDZFH-VXLYETTFSA-N
Compound name
1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

287.17462 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.18190 165.0
[M+Na]+ 310.16384 170.9
[M-H]- 286.16734 168.0
[M+NH4]+ 305.20844 181.1
[M+K]+ 326.13778 166.4
[M+H-H2O]+ 270.17188 156.6
[M+HCOO]- 332.17282 191.5
[M+CH3COO]- 346.18847 210.5
[M+Na-2H]- 308.14929 170.3
[M]+ 287.17407 164.7
[M]- 287.17517 164.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe