CID 16061238

4-ketomyxol

Structural Information

Molecular Formula
C40H54O4
SMILES
CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H](C(C)(C)O)O)/C)/C
InChI
InChI=1S/C40H54O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-37,41-42,44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-/m0/s1
InChIKey
KNOCSVIWFHUSCQ-ZZQJGDSCSA-N
Compound name
(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

598.4022 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.40948 230.0
[M+Na]+ 621.39142 241.2
[M-H]- 597.39492 232.1
[M+NH4]+ 616.43602 238.1
[M+K]+ 637.36536 241.9
[M+H-H2O]+ 581.39946 228.8
[M+HCOO]- 643.40040 235.5
[M+CH3COO]- 657.41605 258.2
[M+Na-2H]- 619.37687 220.5
[M]+ 598.40165 226.9
[M]- 598.40275 226.9
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