CID 168664462

5-[[(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]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C43H72O7Si
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)CCCC(=O)O)C)C)C1CC(CC2)(C)C)C
InChI
InChI=1S/C43H72O7Si/c1-13-48-36(47)43-25-23-38(5,6)27-30(43)29-17-18-32-39(7)21-20-33(50-35(46)16-14-15-34(44)45)40(8,28-49-51(11,12)37(2,3)4)31(39)19-22-42(32,10)41(29,9)24-26-43/h17,30-33H,13-16,18-28H2,1-12H3,(H,44,45)/t30?,31?,32?,33-,39-,40-,41+,42+,43-/m0/s1
InChIKey
YDAQYWSNYICNSS-GJAIPPJESA-N
Compound name
5-[[(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]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.50476 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.51204 265.9
[M+Na]+ 751.49398 264.5
[M-H]- 727.49748 263.8
[M+NH4]+ 746.53858 277.6
[M+K]+ 767.46792 263.7
[M+H-H2O]+ 711.50202 258.7
[M+HCOO]- 773.50296 255.6
[M+CH3COO]- 787.51861 282.2
[M+Na-2H]- 749.47943 265.5
[M]+ 728.50421 266.6
[M]- 728.50531 266.6
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.