CID 135409453

Tegaserod

Structural Information

Molecular Formula
C16H23N5O
SMILES
CCCCCN=C(N)N/N=C/C1=CNC2=C1C=C(C=C2)OC
InChI
InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+
InChIKey
IKBKZGMPCYNSLU-RGVLZGJSSA-N
Compound name
1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

360
References

7023
Patents

301.19025 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.19753 169.9
[M+Na]+ 324.17947 175.7
[M-H]- 300.18297 174.0
[M+NH4]+ 319.22407 186.0
[M+K]+ 340.15341 171.7
[M+H-H2O]+ 284.18751 160.9
[M+HCOO]- 346.18845 197.5
[M+CH3COO]- 360.20410 215.8
[M+Na-2H]- 322.16492 175.0
[M]+ 301.18970 171.7
[M]- 301.19080 171.7
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.