CID 168664663

4-[[(3s,4r,6ar,6bs,8as,14br)-8a-ethoxycarbonyl-4-(hydroxymethyl)-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
C38H60O7
SMILES
CCOC(=O)[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)OC(=O)CC(C)(C)C(=O)O)C)C)C1CC(CC2)(C)C)C
InChI
InChI=1S/C38H60O7/c1-10-44-31(43)38-19-17-32(2,3)21-25(38)24-11-12-27-34(6)15-14-28(45-29(40)22-33(4,5)30(41)42)35(7,23-39)26(34)13-16-37(27,9)36(24,8)18-20-38/h11,25-28,39H,10,12-23H2,1-9H3,(H,41,42)/t25?,26?,27?,28-,34-,35-,36+,37+,38-/m0/s1
InChIKey
KFCVJYFROYYAPE-YJSZEOSTSA-N
Compound name
4-[[(3S,4R,6aR,6bS,8aS,14bR)-8a-ethoxycarbonyl-4-(hydroxymethyl)-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

628.4339 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.44118 247.3
[M+Na]+ 651.42312 248.1
[M-H]- 627.42662 245.6
[M+NH4]+ 646.46772 261.9
[M+K]+ 667.39706 246.2
[M+H-H2O]+ 611.43116 240.2
[M+HCOO]- 673.43210 239.1
[M+CH3COO]- 687.44775 265.2
[M+Na-2H]- 649.40857 246.7
[M]+ 628.43335 245.3
[M]- 628.43445 245.3
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.