CID 6438429

37244-00-1

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

351
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

patents stripe