CID 162847928

[(2z,4e,6e,8e,10e,12e,14e,16e)-2-[2-[(4r)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]ethynyl]-18-[(1r,2r)-2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate

Structural Information

Molecular Formula
C44H56O7
SMILES
CC1=C(C(C[C@@H](C1)OC(=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(=O)[C@@]2(CC(=O)C[C@@]2(C)CO)C)/C)/COC(=O)C
InChI
InChI=1S/C44H56O7/c1-31(17-13-18-33(3)21-24-41(49)44(10)27-38(48)26-43(44,9)30-45)15-11-12-16-32(2)19-14-20-37(29-50-35(5)46)22-23-40-34(4)25-39(51-36(6)47)28-42(40,7)8/h11-21,24,39,45H,25-30H2,1-10H3/b12-11+,17-13+,19-14+,24-21+,31-15+,32-16+,33-18+,37-20-/t39-,43+,44+/m1/s1
InChIKey
REXIBEVDZUKHNY-MRABGFDYSA-N
Compound name
[(2Z,4E,6E,8E,10E,12E,14E,16E)-2-[2-[(4R)-4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl]ethynyl]-18-[(1R,2R)-2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.4026 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.40988 273.7
[M+Na]+ 719.39182 287.0
[M-H]- 695.39532 278.4
[M+NH4]+ 714.43642 288.5
[M+K]+ 735.36576 285.3
[M+H-H2O]+ 679.39986 255.6
[M+HCOO]- 741.40080 280.2
[M+CH3COO]- 755.41645 272.9
[M+Na-2H]- 717.37727 264.2
[M]+ 696.40205 272.8
[M]- 696.40315 272.8
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.