CID 11840934

N-[1-(aminomethyl)cyclopropyl]-3-(benzylsulfonyl)-n~2~-[(1s)-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]-l-alaninamide

Structural Information

Molecular Formula
C22H26F3N3O4S
SMILES
C1CC1(CN)NC(=O)[C@H](CS(=O)(=O)CC2=CC=CC=C2)N[C@@H](C3=CC=C(C=C3)O)C(F)(F)F
InChI
InChI=1S/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)/t18-,19-/m0/s1
InChIKey
DWWVPKCSDHDILN-OALUTQOASA-N
Compound name
(2R)-N-[1-(aminomethyl)cyclopropyl]-3-benzylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]amino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.1596 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.16688 189.4
[M+Na]+ 508.14882 192.5
[M-H]- 484.15232 192.1
[M+NH4]+ 503.19342 192.0
[M+K]+ 524.12276 187.4
[M+H-H2O]+ 468.15686 180.5
[M+HCOO]- 530.15780 199.8
[M+CH3COO]- 544.17345 237.9
[M+Na-2H]- 506.13427 192.4
[M]+ 485.15905 188.5
[M]- 485.16015 188.5
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

No patent data available for this compound.