CID 489513

Chembl104806

Structural Information

Molecular Formula
C44H71NO7
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CNC(=O)CC(C)(C)CC(=O)O)C)C)(C)C)OC(=O)CC(C)(C)CC(=O)O
InChI
InChI=1S/C44H71NO7/c1-37(2)18-20-44(27-45-33(46)23-38(3,4)24-34(47)48)21-19-42(10)28(29(44)22-37)12-13-31-41(9)16-15-32(40(7,8)30(41)14-17-43(31,42)11)52-36(51)26-39(5,6)25-35(49)50/h12,29-32H,13-27H2,1-11H3,(H,45,46)(H,47,48)(H,49,50)/t29-,30-,31+,32-,41-,42+,43+,44+/m0/s1
InChIKey
UGRCGIPAEBEBEX-USYKBGHRSA-N
Compound name
5-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-carboxy-3,3-dimethylbutanoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

725.5231 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.53038 262.8
[M+Na]+ 748.51232 260.3
[M-H]- 724.51582 259.0
[M+NH4]+ 743.55692 273.0
[M+K]+ 764.48626 260.0
[M+H-H2O]+ 708.52036 257.7
[M+HCOO]- 770.52130 251.4
[M+CH3COO]- 784.53695 286.4
[M+Na-2H]- 746.49777 263.0
[M]+ 725.52255 260.7
[M]- 725.52365 260.7
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.