CID 6438429

Vermiculin

Structural Information

Molecular Formula
C20H24O8
SMILES
CC(=O)CC1OC(=O)/C=C\C(=O)CCC(OC(=O)/C=C\C(=O)CC1)CC(=O)C
InChI
InChI=1S/C20H24O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-18(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h5-6,9-10,17-18H,3-4,7-8,11-12H2,1-2H3/b9-5-,10-6-
InChIKey
CFDVIOQSLRJWSU-OZDSWYPASA-N
Compound name
(3Z,11Z)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

392.14713 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15441 181.7
[M+Na]+ 415.13635 189.8
[M+NH4]+ 410.18095 183.0
[M+K]+ 431.11029 187.9
[M-H]- 391.13985 183.3
[M+Na-2H]- 413.12180 182.1
[M]+ 392.14658 182.4
[M]- 392.14768 182.4
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

No patent data available for this compound.