CID 163049345

[(2e,4e,6e,8e,10e,12e,14e,16e)-17-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2-[2-[(4r)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]acetyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenyl] (e)-dec-2-enoate

Structural Information

Molecular Formula
C50H72O5
SMILES
CCCCCCC/C=C/C(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C)/C(=O)CC2=C(C[C@H](CC2(C)C)O)C
InChI
InChI=1S/C50H72O5/c1-11-12-13-14-15-16-17-28-48(54)55-36-42(47(53)33-46-41(6)32-44(52)35-50(46,9)10)27-21-26-38(3)23-19-18-22-37(2)24-20-25-39(4)29-30-45-40(5)31-43(51)34-49(45,7)8/h17-31,43-45,51-52H,11-16,32-36H2,1-10H3/b19-18+,24-20+,26-21+,28-17+,30-29+,37-22+,38-23+,39-25+,42-27+/t43-,44+,45-/m0/s1
InChIKey
XMQHQSCSYZPBNB-AIZNKAMTSA-N
Compound name
[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2-[2-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]acetyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenyl] (E)-dec-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.53796 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.54524 265.1
[M+Na]+ 775.52718 276.4
[M-H]- 751.53068 264.1
[M+NH4]+ 770.57178 275.2
[M+K]+ 791.50112 277.9
[M+H-H2O]+ 735.53522 267.1
[M+HCOO]- 797.53616 272.1
[M+CH3COO]- 811.55181 290.6
[M+Na-2H]- 773.51263 252.4
[M]+ 752.53741 262.1
[M]- 752.53851 262.1
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.