CID 6438429

Vermiculine

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 183.1
[M+Na]+ 415.13635 188.3
[M-H]- 391.13985 187.0
[M+NH4]+ 410.18095 188.7
[M+K]+ 431.11029 189.6
[M+H-H2O]+ 375.14439 180.6
[M+HCOO]- 437.14533 197.3
[M+CH3COO]- 451.16098 213.7
[M+Na-2H]- 413.12180 180.3
[M]+ 392.14658 182.1
[M]- 392.14768 182.1
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.