CID 163053400

[(4s,8e,10e,12e,14e,16e,18e,20e,22e,24e)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1r,2r,4s)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate

Structural Information

Molecular Formula
C54H84O7
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)C)CC(C)(C)C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O)(C)O)O)/C)/C
InChI
InChI=1S/C54H84O7/c1-12-13-14-15-16-17-18-19-20-21-22-33-50(58)61-48(38-46(6)55)41-51(7,8)49(57)35-34-44(4)31-25-29-42(2)27-23-24-28-43(3)30-26-32-45(5)36-37-54(60)52(9,10)39-47(56)40-53(54,11)59/h23-32,34-37,47-48,56,59-60H,12-22,33,38-41H2,1-11H3/b24-23+,29-25+,30-26+,35-34+,37-36+,42-27+,43-28+,44-31+,45-32+/t47-,48+,53+,54+/m0/s1
InChIKey
QDZWWJNTPKQWQD-RIBAHGSFSA-N
Compound name
[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.6217 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.62898 279.8
[M+Na]+ 867.61092 287.8
[M-H]- 843.61442 282.1
[M+NH4]+ 862.65552 293.4
[M+K]+ 883.58486 295.6
[M+H-H2O]+ 827.61896 278.8
[M+HCOO]- 889.61990 273.4
[M+CH3COO]- 903.63555 301.0
[M+Na-2H]- 865.59637 265.6
[M]+ 844.62115 279.7
[M]- 844.62225 279.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.