CID 11371290

Cs-0777

Structural Information

Molecular Formula
C21H30N2O2
SMILES
CC1=CC=C(C=C1)CCCC(=O)C2=CC=C(N2C)CC[C@](C)(CO)N
InChI
InChI=1S/C21H30N2O2/c1-16-7-9-17(10-8-16)5-4-6-20(25)19-12-11-18(23(19)3)13-14-21(2,22)15-24/h7-12,24H,4-6,13-15,22H2,1-3H3/t21-/m1/s1
InChIKey
YXEQXPNSBUIRDZ-OAQYLSRUSA-N
Compound name
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

106
Patents

342.23074 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.23802 187.5
[M+Na]+ 365.21996 197.0
[M+NH4]+ 360.26456 193.0
[M+K]+ 381.19390 192.9
[M-H]- 341.22346 189.2
[M+Na-2H]- 363.20541 191.5
[M]+ 342.23019 189.1
[M]- 342.23129 189.1
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