CID 20642901

Schembl13759539

Structural Information

Molecular Formula
C21H26N2O3
SMILES
COC(=O)C12CC3CC(C1N(C3)CCC4=C2NC5=CC=CC=C45)CCO
InChI
InChI=1S/C21H26N2O3/c1-26-20(25)21-11-13-10-14(7-9-24)19(21)23(12-13)8-6-16-15-4-2-3-5-17(15)22-18(16)21/h2-5,13-14,19,22,24H,6-12H2,1H3
InChIKey
FRCVRUHRFLXLAI-UHFFFAOYSA-N
Compound name
methyl 17-(2-hydroxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

354.19434 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 182.5
[M+Na]+ 377.18356 188.0
[M-H]- 353.18706 180.7
[M+NH4]+ 372.22816 201.0
[M+K]+ 393.15750 182.6
[M+H-H2O]+ 337.19160 175.9
[M+HCOO]- 399.19254 186.6
[M+CH3COO]- 413.20819 189.3
[M+Na-2H]- 375.16901 188.4
[M]+ 354.19379 182.1
[M]- 354.19489 182.1
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