CID 122734

Phacidin

Structural Information

Molecular Formula
C16H22O5
SMILES
CCCCCCCCC(=O)C1=C(OC(=CC1=O)C=O)OC
InChI
InChI=1S/C16H22O5/c1-3-4-5-6-7-8-9-13(18)15-14(19)10-12(11-17)21-16(15)20-2/h10-11H,3-9H2,1-2H3
InChIKey
YTVPBUCDNKECDB-UHFFFAOYSA-N
Compound name
6-methoxy-5-nonanoyl-4-oxopyran-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

294.14673 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.154006 166.5
[M+Na]+ 317.135948 174.1
[M-H]- 293.139454 170.7
[M+NH4]+ 312.180553 181.1
[M+K]+ 333.109888 172.9
[M+H-H2O]+ 277.143990 159.5
[M+HCOO]- 339.144931 188.5
[M+CH3COO]- 353.160581 204.6
[M+Na-2H]- 315.121396 168.9
[M]+ 294.14618142 175.4
[M]- 294.14727858 175.4
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