CID 6479324

Chembl3274123

Structural Information

Molecular Formula
C21H29NO3
SMILES
CCC(=O)C(CC/C=C/CCC1=CC=C(C=C1)NC(=O)C)C(=O)CC
InChI
InChI=1S/C21H29NO3/c1-4-20(24)19(21(25)5-2)11-9-7-6-8-10-17-12-14-18(15-13-17)22-16(3)23/h6-7,12-15,19H,4-5,8-11H2,1-3H3,(H,22,23)/b7-6+
InChIKey
QIFYSQAJJFUXFG-VOTSOKGWSA-N
Compound name
N-[4-[(E)-8-oxo-7-propanoyldec-3-enyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

343.21475 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.22203 188.2
[M+Na]+ 366.20397 190.6
[M-H]- 342.20747 190.1
[M+NH4]+ 361.24857 200.8
[M+K]+ 382.17791 187.0
[M+H-H2O]+ 326.21201 180.3
[M+HCOO]- 388.21295 207.2
[M+CH3COO]- 402.22860 218.2
[M+Na-2H]- 364.18942 184.7
[M]+ 343.21420 190.8
[M]- 343.21530 190.8
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