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

14
Patents

406.2005 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.20778 197.0
[M+Na]+ 429.18972 202.7
[M-H]- 405.19322 206.2
[M+NH4]+ 424.23432 206.0
[M+K]+ 445.16366 197.7
[M+H-H2O]+ 389.19776 185.7
[M+HCOO]- 451.19870 215.7
[M+CH3COO]- 465.21435 205.7
[M+Na-2H]- 427.17517 192.6
[M]+ 406.19995 197.5
[M]- 406.20105 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