CID 68973342

5-heptenoic acid, 7-((1r,2r,3r,5s)-3-(((1,1-dimethylethyl)dimethylsilyl)oxy)-2-((1e,3s)-3-(((1,1-dimethylethyl)dimethylsilyl)oxy)-5-phenyl-1-penten-1-yl)-5-hydroxycyclopentyl), (5z)-

Structural Information

Molecular Formula
C35H60O5Si2
SMILES
CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]([C@@H]([C@H]1/C=C/[C@H](CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C35H60O5Si2/c1-34(2,3)41(7,8)39-28(23-22-27-18-14-13-15-19-27)24-25-30-29(20-16-11-12-17-21-33(37)38)31(36)26-32(30)40-42(9,10)35(4,5)6/h11,13-16,18-19,24-25,28-32,36H,12,17,20-23,26H2,1-10H3,(H,37,38)/b16-11-,25-24+/t28-,29+,30+,31-,32+/m0/s1
InChIKey
ZNOZQQWVEWNLKD-VLWGBSHBSA-N
Compound name
(Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

616.39795 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.40523 252.9
[M+Na]+ 639.38717 250.3
[M-H]- 615.39067 253.7
[M+NH4]+ 634.43177 231.2
[M+K]+ 655.36111 246.2
[M+H-H2O]+ 599.39521 246.5
[M+HCOO]- 661.39615 242.6
[M+CH3COO]- 675.41180 257.6
[M+Na-2H]- 637.37262 246.7
[M]+ 616.39740 257.0
[M]- 616.39850 257.0
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