CID 6483595

4-[[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-(5-acetamidopentylcarbamoyl)-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
C43H70N2O6
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)NCCCCCNC(=O)C
InChI
InChI=1S/C43H70N2O6/c1-27(2)29-16-21-43(36(48)45-25-13-11-12-24-44-28(3)46)23-22-41(9)30(35(29)43)14-15-32-40(8)19-18-33(51-34(47)26-38(4,5)37(49)50)39(6,7)31(40)17-20-42(32,41)10/h29-33,35H,1,11-26H2,2-10H3,(H,44,46)(H,45,48)(H,49,50)/t29-,30+,31-,32+,33-,35+,40-,41+,42+,43-/m0/s1
InChIKey
SFEWILUVYCQXIF-CXXRGSKCSA-N
Compound name
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(5-acetamidopentylcarbamoyl)-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

710.5234 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.53068 262.6
[M+Na]+ 733.51262 258.7
[M-H]- 709.51612 260.0
[M+NH4]+ 728.55722 273.6
[M+K]+ 749.48656 255.9
[M+H-H2O]+ 693.52066 259.0
[M+HCOO]- 755.52160 255.1
[M+CH3COO]- 769.53725 288.6
[M+Na-2H]- 731.49807 257.2
[M]+ 710.52285 258.5
[M]- 710.52395 258.5
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.