CID 3011648

Chembl446808

Structural Information

Molecular Formula
C49H63NO8
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)O)OC(=O)CNC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57)C)O)OC(=O)C)C
InChI
InChI=1S/C49H63NO8/c1-27(2)28(3)18-19-29(4)37-21-22-38-35-20-23-40-47(6,7)44(54)39(24-48(40,8)42(35)43(53)45(49(37,38)9)57-30(5)51)58-41(52)25-50-46(55)56-26-36-33-16-12-10-14-31(33)32-15-11-13-17-34(32)36/h10-17,22,27,29,36-37,39-40,43-45,53-54H,3,18-21,23-26H2,1-2,4-9H3,(H,50,55)/t29-,37-,39-,40+,43-,44+,45+,48+,49-/m1/s1
InChIKey
RCAFAUYOCVBJTN-XSJSCAPESA-N
Compound name
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

793.4554 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.46268 285.9
[M+Na]+ 816.44462 282.8
[M-H]- 792.44812 289.1
[M+NH4]+ 811.48922 291.5
[M+K]+ 832.41856 280.6
[M+H-H2O]+ 776.45266 279.0
[M+HCOO]- 838.45360 281.1
[M+CH3COO]- 852.46925 300.9
[M+Na-2H]- 814.43007 302.9
[M]+ 793.45485 287.8
[M]- 793.45595 287.8
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.