CID 6483596

4-[[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-(6-acetamidohexylcarbamoyl)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxo-butanoic acid

Structural Information

Molecular Formula
C44H72N2O6
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C(=O)NCCCCCCNC(=O)C
InChI
InChI=1S/C44H72N2O6/c1-28(2)30-17-22-44(37(49)46-26-14-12-11-13-25-45-29(3)47)24-23-42(9)31(36(30)44)15-16-33-41(8)20-19-34(52-35(48)27-39(4,5)38(50)51)40(6,7)32(41)18-21-43(33,42)10/h30-34,36H,1,11-27H2,2-10H3,(H,45,47)(H,46,49)(H,50,51)/t30-,31+,32-,33+,34-,36+,41-,42+,43+,44-/m0/s1
InChIKey
KIACHBGRVUTHBY-DDGSSTRRSA-N
Compound name
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(6-acetamidohexylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.53906 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.54634 266.1
[M+Na]+ 747.52828 261.7
[M-H]- 723.53178 263.3
[M+NH4]+ 742.57288 276.5
[M+K]+ 763.50222 258.9
[M+H-H2O]+ 707.53632 262.4
[M+HCOO]- 769.53726 258.3
[M+CH3COO]- 783.55291 291.2
[M+Na-2H]- 745.51373 260.4
[M]+ 724.53851 262.3
[M]- 724.53961 262.3
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.