CID 168664614

4-[[(3s,4r,6ar,6bs,8as,14br)-3-(3-carboxypropanoyloxy)-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]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C40H60O10
SMILES
CCOC(=O)[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)COC(=O)CCC(=O)O)OC(=O)CCC(=O)O)C)C)C1CC(CC2)(C)C)C
InChI
InChI=1S/C40H60O10/c1-8-48-34(47)40-21-19-35(2,3)23-26(40)25-9-10-28-36(4)17-16-29(50-33(46)14-12-31(43)44)37(5,24-49-32(45)13-11-30(41)42)27(36)15-18-39(28,7)38(25,6)20-22-40/h9,26-29H,8,10-24H2,1-7H3,(H,41,42)(H,43,44)/t26?,27?,28?,29-,36-,37-,38+,39+,40-/m0/s1
InChIKey
PVDGEYYCSDMUQM-ZUVFVHNLSA-N
Compound name
4-[[(3S,4R,6aR,6bS,8aS,14bR)-3-(3-carboxypropanoyloxy)-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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.41864 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.42592 256.7
[M+Na]+ 723.40786 255.4
[M-H]- 699.41136 253.8
[M+NH4]+ 718.45246 267.6
[M+K]+ 739.38180 255.8
[M+H-H2O]+ 683.41590 250.2
[M+HCOO]- 745.41684 248.0
[M+CH3COO]- 759.43249 276.2
[M+Na-2H]- 721.39331 253.9
[M]+ 700.41809 257.6
[M]- 700.41919 257.6
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.