CID 6483709

4-[[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-[[2-[[(1s)-1-carboxy-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-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
C44H70N2O8
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@]12CC[C@H]([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(=C)C
InChI
InChI=1S/C44H70N2O8/c1-25(2)22-29(36(49)50)46-33(47)24-45-37(51)44-19-14-27(26(3)4)35(44)28-12-13-31-41(9)17-16-32(54-34(48)23-39(5,6)38(52)53)40(7,8)30(41)15-18-43(31,11)42(28,10)20-21-44/h25,27-32,35H,3,12-24H2,1-2,4-11H3,(H,45,51)(H,46,47)(H,49,50)(H,52,53)/t27-,28+,29-,30-,31+,32-,35+,41-,42+,43+,44-/m0/s1
InChIKey
FXIJKEPIHIXROF-RXVDZYOMSA-N
Compound name
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[2-[[(1S)-1-carboxy-3-methylbutyl]amino]-2-oxoethyl]carbamoyl]-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

754.51324 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.52052 268.9
[M+Na]+ 777.50246 271.9
[M-H]- 753.50596 271.3
[M+NH4]+ 772.54706 271.2
[M+K]+ 793.47640 261.2
[M+H-H2O]+ 737.51050 251.7
[M+HCOO]- 799.51144 272.4
[M+CH3COO]- 813.52709 295.5
[M+Na-2H]- 775.48791 293.6
[M]+ 754.51269 289.5
[M]- 754.51379 289.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.