CID 130934

Y 27152

Structural Information

Molecular Formula
C21H22N2O4
SMILES
CC(=O)N([C@@H]1[C@@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O)OCC3=CC=CC=C3
InChI
InChI=1S/C21H22N2O4/c1-14(24)23(26-13-15-7-5-4-6-8-15)19-17-11-16(12-22)9-10-18(17)27-21(2,3)20(19)25/h4-11,19-20,25H,13H2,1-3H3/t19-,20-/m0/s1
InChIKey
RHFUXPCCELGMFC-PMACEKPBSA-N
Compound name
N-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyacetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

21
Patents

366.15796 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16524 187.0
[M+Na]+ 389.14718 198.7
[M+NH4]+ 384.19178 191.6
[M+K]+ 405.12112 187.9
[M-H]- 365.15068 184.6
[M+Na-2H]- 387.13263 190.5
[M]+ 366.15741 187.3
[M]- 366.15851 187.3
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