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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.