CID 179340

Asimadoline

Structural Information

Molecular Formula
C27H30N2O2
SMILES
CN([C@H](CN1CC[C@@H](C1)O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1
InChIKey
JHLHNYVMZCADTC-LOSJGSFVSA-N
Compound name
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

61
References

2533
Patents

414.23074 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.23802 204.1
[M+Na]+ 437.21996 215.7
[M+NH4]+ 432.26456 211.1
[M+K]+ 453.19390 210.0
[M-H]- 413.22346 211.5
[M+Na-2H]- 435.20541 213.6
[M]+ 414.23019 207.7
[M]- 414.23129 207.7
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