CID 6604878

Snc162

Structural Information

Molecular Formula
C27H37N3O
SMILES
CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](C2=CC=CC=C2)N3C[C@H](N(C[C@@H]3C)CC=C)C
InChI
InChI=1S/C27H37N3O/c1-6-18-29-19-22(5)30(20-21(29)4)26(23-12-10-9-11-13-23)24-14-16-25(17-15-24)27(31)28(7-2)8-3/h6,9-17,21-22,26H,1,7-8,18-20H2,2-5H3/t21-,22+,26+/m1/s1
InChIKey
WGIDFDFAOQVAHY-UFPGJGBJSA-N
Compound name
4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

59
Patents

419.29367 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.300946 209.2
[M+Na]+ 442.282888 211.1
[M-H]- 418.286394 215.6
[M+NH4]+ 437.327493 216.3
[M+K]+ 458.256828 205.6
[M+H-H2O]+ 402.290930 197.0
[M+HCOO]- 464.291871 223.4
[M+CH3COO]- 478.307521 237.3
[M+Na-2H]- 440.268336 204.5
[M]+ 419.29312142 207.5
[M]- 419.29421858 207.5
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

No patent data available for this compound.