CID 168664443

4-[[(3s,4r,6ar,6bs,8as,14br)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxo-butanoic acid

Structural Information

Molecular Formula
C44H74O7Si
SMILES
CCOC(=O)[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO[Si](C)(C)C(C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C)C1CC(CC2)(C)C)C
InChI
InChI=1S/C44H74O7Si/c1-15-49-36(48)44-24-22-38(5,6)26-30(44)29-16-17-32-40(9)20-19-33(51-34(45)27-39(7,8)35(46)47)41(10,28-50-52(13,14)37(2,3)4)31(40)18-21-43(32,12)42(29,11)23-25-44/h16,30-33H,15,17-28H2,1-14H3,(H,46,47)/t30?,31?,32?,33-,40-,41-,42+,43+,44-/m0/s1
InChIKey
PGGFZBUEISFSBB-UHPRRNMQSA-N
Compound name
4-[[(3S,4R,6aR,6bS,8aS,14bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.5204 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.52768 265.4
[M+Na]+ 765.50962 263.9
[M-H]- 741.51312 263.2
[M+NH4]+ 760.55422 276.7
[M+K]+ 781.48356 264.3
[M+H-H2O]+ 725.51766 259.6
[M+HCOO]- 787.51860 253.6
[M+CH3COO]- 801.53425 285.0
[M+Na-2H]- 763.49507 267.4
[M]+ 742.51985 266.4
[M]- 742.52095 266.4
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.