CID 49783666

1254318-44-9

Structural Information

Molecular Formula
C22H22N4O2
SMILES
C1COCCC1(C(=O)N[C@@H](CC2=CC=C(C=C2)C3=CC=C(C=C3)C#N)C#N)N
InChI
InChI=1S/C22H22N4O2/c23-14-17-3-7-19(8-4-17)18-5-1-16(2-6-18)13-20(15-24)26-21(27)22(25)9-11-28-12-10-22/h1-8,20H,9-13,25H2,(H,26,27)/t20-/m0/s1
InChIKey
NNUFRZJZOXVZIT-FQEVSTJZSA-N
Compound name
4-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]oxane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

52
Patents

374.1743 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.18158 200.2
[M+Na]+ 397.16352 207.7
[M-H]- 373.16702 204.6
[M+NH4]+ 392.20812 206.8
[M+K]+ 413.13746 199.9
[M+H-H2O]+ 357.17156 182.7
[M+HCOO]- 419.17250 208.4
[M+CH3COO]- 433.18815 239.7
[M+Na-2H]- 395.14897 198.2
[M]+ 374.17375 188.2
[M]- 374.17485 188.2
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