CID 473120

Chembl143332

Structural Information

Molecular Formula
C48H74O6
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)CC(=O)O)C)COC(=O)C67CC8CC(C6)CC(C8)C7
InChI
InChI=1S/C48H74O6/c1-29(2)33-12-17-47(28-53-41(52)48-23-30-20-31(24-48)22-32(21-30)25-48)19-18-45(8)34(40(33)47)10-11-36-44(7)15-14-37(43(5,6)35(44)13-16-46(36,45)9)54-39(51)27-42(3,4)26-38(49)50/h30-37,40H,1,10-28H2,2-9H3,(H,49,50)/t30?,31?,32?,33-,34+,35-,36+,37-,40+,44-,45+,46+,47+,48?/m0/s1
InChIKey
LJHNBWGYKYPBKR-RVAXXVEZSA-N
Compound name
5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(adamantane-1-carbonyloxymethyl)-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]-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

746.5485 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.55578 263.0
[M+Na]+ 769.53772 254.4
[M-H]- 745.54122 253.0
[M+NH4]+ 764.58232 275.7
[M+K]+ 785.51166 248.0
[M+H-H2O]+ 729.54576 246.0
[M+HCOO]- 791.54670 237.2
[M+CH3COO]- 805.56235 255.8
[M+Na-2H]- 767.52317 256.2
[M]+ 746.54795 255.3
[M]- 746.54905 255.3
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.