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

7051
Patents

301.19025 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.197526 169.9
[M+Na]+ 324.179468 175.7
[M-H]- 300.182974 174.0
[M+NH4]+ 319.224073 186.0
[M+K]+ 340.153408 171.7
[M+H-H2O]+ 284.187510 160.9
[M+HCOO]- 346.188451 197.5
[M+CH3COO]- 360.204101 215.8
[M+Na-2H]- 322.164916 175.0
[M]+ 301.18970142 171.7
[M]- 301.19079858 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

literature stripe

Patent stripe

patents stripe