CID 54685126

Elasnin

Structural Information

Molecular Formula
C24H40O4
SMILES
CCCCCC(=O)C(CCCC)C1=C(C(=C(C(=O)O1)CCCC)O)CCCC
InChI
InChI=1S/C24H40O4/c1-5-9-13-17-21(25)18(14-10-6-2)23-19(15-11-7-3)22(26)20(16-12-8-4)24(27)28-23/h18,26H,5-17H2,1-4H3
InChIKey
SNSPVFCYLPZTRZ-UHFFFAOYSA-N
Compound name
3,5-dibutyl-4-hydroxy-6-(6-oxoundecan-5-yl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

51
Patents

392.29266 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.29994 202.7
[M+Na]+ 415.28188 206.8
[M-H]- 391.28538 204.3
[M+NH4]+ 410.32648 212.8
[M+K]+ 431.25582 203.4
[M+H-H2O]+ 375.28992 194.9
[M+HCOO]- 437.29086 218.9
[M+CH3COO]- 451.30651 226.7
[M+Na-2H]- 413.26733 198.2
[M]+ 392.29211 211.4
[M]- 392.29321 211.4
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