CID 101423190

6-hydroxy-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e,23e)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one

Structural Information

Molecular Formula
C40H50O3
SMILES
CC1=C(C(CC(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=C/C(=O)C)/C)/C
InChI
InChI=1S/C40H50O3/c1-30(20-14-23-33(4)24-15-21-32(3)19-12-13-26-35(6)41)17-10-11-18-31(2)22-16-25-34(5)27-28-37-36(7)39(43)38(42)29-40(37,8)9/h10-28,38,42H,29H2,1-9H3/b11-10+,19-12+,20-14+,22-16+,24-15+,26-13+,28-27+,30-17+,31-18+,32-21+,33-23+,34-25+
InChIKey
QQQGKROJPRSZGA-XIJSTYEFSA-N
Compound name
6-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E)-3,7,12,16,20-pentamethyl-25-oxohexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.376 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.38328 234.2
[M+Na]+ 601.36522 249.3
[M-H]- 577.36872 235.5
[M+NH4]+ 596.40982 245.3
[M+K]+ 617.33916 247.6
[M+H-H2O]+ 561.37326 237.0
[M+HCOO]- 623.37420 243.6
[M+CH3COO]- 637.38985 258.3
[M+Na-2H]- 599.35067 226.5
[M]+ 578.37545 231.6
[M]- 578.37655 231.6
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.