CID 3011633

Chembl449270

Structural Information

Molecular Formula
C46H58O7
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC=C2[C@@]1([C@H]([C@@H](C3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)C)O)OC(=O)C)C
InChI
InChI=1S/C46H58O7/c1-27(2)28(3)20-21-29(4)34-23-24-35-33-22-25-37-44(6,7)40(53-43(50)32-18-14-11-15-19-32)36(52-42(49)31-16-12-10-13-17-31)26-45(37,8)38(33)39(48)41(46(34,35)9)51-30(5)47/h10-19,24,27,29,34,36-37,39-41,48H,3,20-23,25-26H2,1-2,4-9H3/t29-,34-,36-,37+,39-,40+,41+,45+,46-/m1/s1
InChIKey
VKQXVHLNBAARHD-UDLWUWCOSA-N
Compound name
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-benzoyloxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

722.4183 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.42558 274.3
[M+Na]+ 745.40752 272.6
[M-H]- 721.41102 280.4
[M+NH4]+ 740.45212 279.9
[M+K]+ 761.38146 270.1
[M+H-H2O]+ 705.41556 264.6
[M+HCOO]- 767.41650 272.9
[M+CH3COO]- 781.43215 286.5
[M+Na-2H]- 743.39297 262.1
[M]+ 722.41775 274.8
[M]- 722.41885 274.8
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

patents stripe