CID 73425437

((1s)-4-((1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-((4s)-4-acetyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) acetate

Structural Information

Molecular Formula
C44H56O6
SMILES
CC1=C(C(C[C@@H](C1=O)OC(=O)C)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)OC(=O)C)C)\C)\C)/C)/C
InChI
InChI=1S/C44H56O6/c1-29(19-15-21-31(3)23-25-37-33(5)41(47)39(49-35(7)45)27-43(37,9)10)17-13-14-18-30(2)20-16-22-32(4)24-26-38-34(6)42(48)40(50-36(8)46)28-44(38,11)12/h13-26,39-40H,27-28H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+/t39-,40-/m0/s1
InChIKey
HDLNSTQYXPTXMC-MJSVCVTMSA-N
Compound name
[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-acetyloxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

680.4077 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.41498 254.7
[M+Na]+ 703.39692 269.4
[M-H]- 679.40042 259.9
[M+NH4]+ 698.44152 271.4
[M+K]+ 719.37086 268.2
[M+H-H2O]+ 663.40496 259.5
[M+HCOO]- 725.40590 269.1
[M+CH3COO]- 739.42155 281.1
[M+Na-2H]- 701.38237 245.9
[M]+ 680.40715 254.1
[M]- 680.40825 254.1
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

patents stripe