CID 10454085

Semiplenamide b

Structural Information

Molecular Formula
C25H45NO3
SMILES
CCCCCCCCCCCCC/C=C/CC/C=C(\C)/C(=O)NCCOC(=O)C
InChI
InChI=1S/C25H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)25(28)26-21-22-29-24(3)27/h16-17,20H,4-15,18-19,21-22H2,1-3H3,(H,26,28)/b17-16+,23-20+
InChIKey
QXKJTHBWYQHGEY-UEAIFQQQSA-N
Compound name
2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.33994 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.34722 213.8
[M+Na]+ 430.32916 212.9
[M-H]- 406.33266 210.8
[M+NH4]+ 425.37376 221.5
[M+K]+ 446.30310 208.3
[M+H-H2O]+ 390.33720 205.6
[M+HCOO]- 452.33814 226.0
[M+CH3COO]- 466.35379 231.0
[M+Na-2H]- 428.31461 207.5
[M]+ 407.33939 220.7
[M]- 407.34049 220.7
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

No patent data available for this compound.