CID 6483598

4-[[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-(8-acetamidooctylcarbamoyl)-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
C46H76N2O6
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)NCCCCCCCCNC(=O)C
InChI
InChI=1S/C46H76N2O6/c1-30(2)32-19-24-46(39(51)48-28-16-14-12-11-13-15-27-47-31(3)49)26-25-44(9)33(38(32)46)17-18-35-43(8)22-21-36(54-37(50)29-41(4,5)40(52)53)42(6,7)34(43)20-23-45(35,44)10/h32-36,38H,1,11-29H2,2-10H3,(H,47,49)(H,48,51)(H,52,53)/t32-,33+,34-,35+,36-,38+,43-,44+,45+,46-/m0/s1
InChIKey
DEYTZXITZKVJJP-OPSQPBQESA-N
Compound name
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(8-acetamidooctylcarbamoyl)-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

752.5703 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.57758 273.1
[M+Na]+ 775.55952 267.8
[M-H]- 751.56302 269.7
[M+NH4]+ 770.60412 282.3
[M+K]+ 791.53346 264.7
[M+H-H2O]+ 735.56756 269.1
[M+HCOO]- 797.56850 264.6
[M+CH3COO]- 811.58415 296.3
[M+Na-2H]- 773.54497 266.6
[M]+ 752.56975 269.7
[M]- 752.57085 269.7
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.