CID 168664672

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]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C42H70O7Si
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)CCC(=O)O)C)C)C1CC(CC2)(C)C)C
InChI
InChI=1S/C42H70O7Si/c1-13-47-35(46)42-24-22-37(5,6)26-29(42)28-14-15-31-38(7)20-19-32(49-34(45)17-16-33(43)44)39(8,27-48-50(11,12)36(2,3)4)30(38)18-21-41(31,10)40(28,9)23-25-42/h14,29-32H,13,15-27H2,1-12H3,(H,43,44)/t29?,30?,31?,32-,38-,39-,40+,41+,42-/m0/s1
InChIKey
DORJFNKBZMTUBG-CVRQUJMHSA-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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.4891 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.49638 262.3
[M+Na]+ 737.47832 261.4
[M-H]- 713.48182 260.5
[M+NH4]+ 732.52292 274.7
[M+K]+ 753.45226 260.7
[M+H-H2O]+ 697.48636 255.3
[M+HCOO]- 759.48730 252.4
[M+CH3COO]- 773.50295 279.7
[M+Na-2H]- 735.46377 262.4
[M]+ 714.48855 262.8
[M]- 714.48965 262.8
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.