CID 5363185

Severin

Structural Information

Molecular Formula
C25H31NO4
SMILES
C/C(=C\COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)/C(CC3C(O3)(C)C)O
InChI
InChI=1S/C25H31NO4/c1-18(22(27)17-23-25(2,3)30-23)14-16-29-21-11-9-19(10-12-21)13-15-26-24(28)20-7-5-4-6-8-20/h4-12,14,22-23,27H,13,15-17H2,1-3H3,(H,26,28)/b18-14+
InChIKey
QQKKFVXSQXUHPI-NBVRZTHBSA-N
Compound name
N-[2-[4-[(E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-enoxy]phenyl]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

35
References

1040
Patents

409.2253 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.23258 196.0
[M+Na]+ 432.21452 200.7
[M-H]- 408.21802 204.7
[M+NH4]+ 427.25912 201.5
[M+K]+ 448.18846 197.9
[M+H-H2O]+ 392.22256 188.0
[M+HCOO]- 454.22350 213.9
[M+CH3COO]- 468.23915 227.1
[M+Na-2H]- 430.19997 196.4
[M]+ 409.22475 201.9
[M]- 409.22585 201.9
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