CID 168664678

4-[[(4r,6ar,6bs,8as,14br)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1h-picen-4-yl]methoxy]-2,2-dimethyl-4-oxo-butanoic acid

Structural Information

Molecular Formula
C38H58O7
SMILES
CCOC(=O)[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(=O)[C@@]5(C)COC(=O)CC(C)(C)C(=O)O)C)C)C1CC(CC2)(C)C)C
InChI
InChI=1S/C38H58O7/c1-10-44-31(43)38-19-17-32(2,3)21-25(38)24-11-12-27-34(6)15-14-28(39)35(7,23-45-29(40)22-33(4,5)30(41)42)26(34)13-16-37(27,9)36(24,8)18-20-38/h11,25-27H,10,12-23H2,1-9H3,(H,41,42)/t25?,26?,27?,34-,35-,36+,37+,38-/m0/s1
InChIKey
MLSXLDYEZUSQCS-IABMZBFBSA-N
Compound name
4-[[(4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-oxo-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]methoxy]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.4183 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.42558 244.2
[M+Na]+ 649.40752 245.6
[M-H]- 625.41102 243.8
[M+NH4]+ 644.45212 259.5
[M+K]+ 665.38146 243.7
[M+H-H2O]+ 609.41556 236.6
[M+HCOO]- 671.41650 237.7
[M+CH3COO]- 685.43215 266.4
[M+Na-2H]- 647.39297 244.0
[M]+ 626.41775 243.1
[M]- 626.41885 243.1
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.