CID 14506785

Acidissiminol

Structural Information

Molecular Formula
C25H31NO3
SMILES
CC(=CCC(/C(=C/COC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)/C)O)C
InChI
InChI=1S/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28)/b20-16+
InChIKey
FDTDKBQVKSHHIE-CAPFRKAQSA-N
Compound name
N-[2-[4-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

393.2304 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.23768 201.7
[M+Na]+ 416.21962 202.6
[M-H]- 392.22312 205.1
[M+NH4]+ 411.26422 211.1
[M+K]+ 432.19356 197.6
[M+H-H2O]+ 376.22766 192.4
[M+HCOO]- 438.22860 218.9
[M+CH3COO]- 452.24425 223.6
[M+Na-2H]- 414.20507 198.2
[M]+ 393.22985 201.7
[M]- 393.23095 201.7
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