CID 10835643

Grenadadiene

Structural Information

Molecular Formula
C20H31BrO4
SMILES
CCCCCCC[C@H]1C[C@@H]1CCC(=O)O/C=C\C=C(\COC(=O)C)/Br
InChI
InChI=1S/C20H31BrO4/c1-3-4-5-6-7-9-17-14-18(17)11-12-20(23)24-13-8-10-19(21)15-25-16(2)22/h8,10,13,17-18H,3-7,9,11-12,14-15H2,1-2H3/b13-8-,19-10-/t17-,18-/m0/s1
InChIKey
IGWLQLNRNKKQCR-QMGMKAADSA-N
Compound name
[(1Z,3Z)-5-acetyloxy-4-bromopenta-1,3-dienyl] 3-[(1S,2S)-2-heptylcyclopropyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

414.14056 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.14784 195.1
[M+Na]+ 437.12978 203.4
[M-H]- 413.13328 200.3
[M+NH4]+ 432.17438 205.5
[M+K]+ 453.10372 189.5
[M+H-H2O]+ 397.13782 192.8
[M+HCOO]- 459.13876 211.2
[M+CH3COO]- 473.15441 222.1
[M+Na-2H]- 435.11523 192.7
[M]+ 414.14001 220.7
[M]- 414.14111 220.7
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.