CID 6483592

4-[[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a-[[8-[[(1s)-1-carboxy-3-methyl-butyl]amino]-8-oxo-octyl]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
C50H82N2O8
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)CCCCCCCNC(=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/C50H82N2O8/c1-31(2)29-35(42(55)56)52-39(53)17-15-13-12-14-16-28-51-43(57)50-25-20-33(32(3)4)41(50)34-18-19-37-47(9)23-22-38(60-40(54)30-45(5,6)44(58)59)46(7,8)36(47)21-24-49(37,11)48(34,10)26-27-50/h31,33-38,41H,3,12-30H2,1-2,4-11H3,(H,51,57)(H,52,53)(H,55,56)(H,58,59)/t33-,34+,35-,36-,37+,38-,41+,47-,48+,49+,50-/m0/s1
InChIKey
KUOOZRHUBCRPHL-MIIBFMDPSA-N
Compound name
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[8-[[(1S)-1-carboxy-3-methylbutyl]amino]-8-oxooctyl]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

838.6071 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.61438 284.0
[M+Na]+ 861.59632 287.1
[M-H]- 837.59982 286.5
[M+NH4]+ 856.64092 286.2
[M+K]+ 877.57026 275.6
[M+H-H2O]+ 821.60436 266.4
[M+HCOO]- 883.60530 287.1
[M+CH3COO]- 897.62095 310.2
[M+Na-2H]- 859.58177 309.2
[M]+ 838.60655 304.8
[M]- 838.60765 304.8
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.