CID 6483599

4-[[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-(9-acetamidononylcarbamoyl)-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
C47H78N2O6
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)NCCCCCCCCCNC(=O)C
InChI
InChI=1S/C47H78N2O6/c1-31(2)33-20-25-47(40(52)49-29-17-15-13-11-12-14-16-28-48-32(3)50)27-26-45(9)34(39(33)47)18-19-36-44(8)23-22-37(55-38(51)30-42(4,5)41(53)54)43(6,7)35(44)21-24-46(36,45)10/h33-37,39H,1,11-30H2,2-10H3,(H,48,50)(H,49,52)(H,53,54)/t33-,34+,35-,36+,37-,39+,44-,45+,46+,47-/m0/s1
InChIKey
TUQDGEFIMAQHLI-VURQEZJRSA-N
Compound name
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(9-acetamidononylcarbamoyl)-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

766.586 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.59328 276.6
[M+Na]+ 789.57522 270.8
[M-H]- 765.57872 272.9
[M+NH4]+ 784.61982 285.2
[M+K]+ 805.54916 267.6
[M+H-H2O]+ 749.58326 272.5
[M+HCOO]- 811.58420 267.7
[M+CH3COO]- 825.59985 298.8
[M+Na-2H]- 787.56067 269.6
[M]+ 766.58545 273.4
[M]- 766.58655 273.4
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.