CID 12306042

Amitenone

Structural Information

Molecular Formula
C53H72O8
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=O)C(=C(C1=O)O)CC2=C(C(=O)C(=C(C2=O)O)C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)O)O)/C)/C)/C)C
InChI
InChI=1S/C53H72O8/c1-34(2)17-11-19-36(5)21-13-23-38(7)25-15-27-40(9)29-31-42-46(54)50(58)44(51(59)47(42)55)33-45-52(60)48(56)43(49(57)53(45)61)32-30-41(10)28-16-26-39(8)24-14-22-37(6)20-12-18-35(3)4/h17-18,21-22,25-26,29-30,54,56,59,61H,11-16,19-20,23-24,27-28,31-33H2,1-10H3/b36-21+,37-22+,38-25+,39-26+,40-29+,41-30+
InChIKey
LJHHBOPEDAEYGJ-JULFZRGUSA-N
Compound name
2-[[2,5-dihydroxy-3,6-dioxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-1,4-dien-1-yl]methyl]-3,6-dihydroxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

836.5227 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.52998 273.3
[M+Na]+ 859.51192 281.6
[M-H]- 835.51542 275.9
[M+NH4]+ 854.55652 284.2
[M+K]+ 875.48586 285.6
[M+H-H2O]+ 819.51996 273.9
[M+HCOO]- 881.52090 273.0
[M+CH3COO]- 895.53655 309.1
[M+Na-2H]- 857.49737 258.8
[M]+ 836.52215 270.1
[M]- 836.52325 270.1
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