CID 134540598

Icalcaprant

Structural Information

Molecular Formula
C23H26N4O3
SMILES
CN1C=C(C(=N1)OC)[C@@H]2CCCN2CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)N
InChI
InChI=1S/C23H26N4O3/c1-26-15-20(23(25-26)29-2)21-4-3-13-27(21)14-16-5-9-18(10-6-16)30-19-11-7-17(8-12-19)22(24)28/h5-12,15,21H,3-4,13-14H2,1-2H3,(H2,24,28)/t21-/m0/s1
InChIKey
OBDLEFCGVHQDFR-NRFANRHFSA-N
Compound name
4-[4-[[(2S)-2-(3-methoxy-1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

406.2005 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.207776 197.0
[M+Na]+ 429.189718 202.7
[M-H]- 405.193224 206.2
[M+NH4]+ 424.234323 206.0
[M+K]+ 445.163658 197.7
[M+H-H2O]+ 389.197760 185.7
[M+HCOO]- 451.198701 215.7
[M+CH3COO]- 465.214351 205.7
[M+Na-2H]- 427.175166 192.6
[M]+ 406.19995142 197.5
[M]- 406.20104858 197.5
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

patents stripe