CID 168664414

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

Structural Information

Molecular Formula
C44H68O10
SMILES
CCOC(=O)[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)COC(=O)CC(C)(C)C(=O)O)OC(=O)CC(C)(C)C(=O)O)C)C)C1CC(CC2)(C)C)C
InChI
InChI=1S/C44H68O10/c1-12-52-36(51)44-21-19-37(2,3)23-28(44)27-13-14-30-40(8)17-16-31(54-33(46)25-39(6,7)35(49)50)41(9,26-53-32(45)24-38(4,5)34(47)48)29(40)15-18-43(30,11)42(27,10)20-22-44/h13,28-31H,12,14-26H2,1-11H3,(H,47,48)(H,49,50)/t28?,29?,30?,31-,40-,41-,42+,43+,44-/m0/s1
InChIKey
IFSDDLKKNWDWOH-LOVRGMBASA-N
Compound name
4-[[(3S,4R,6aR,6bS,8aS,14bR)-3-(3-carboxy-3-methylbutanoyl)oxy-8a-ethoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxy]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.48126 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.48854 264.6
[M+Na]+ 779.47048 262.1
[M-H]- 755.47398 260.9
[M+NH4]+ 774.51508 273.5
[M+K]+ 795.44442 264.6
[M+H-H2O]+ 739.47852 260.7
[M+HCOO]- 801.47946 252.0
[M+CH3COO]- 815.49511 286.9
[M+Na-2H]- 777.45593 265.7
[M]+ 756.48071 266.4
[M]- 756.48181 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.