CID 3011645

Chembl447895

Structural Information

Molecular Formula
C46H72N2O11
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)CNC(=O)OC(C)(C)C)OC(=O)CNC(=O)OC(C)(C)C)C)O)OC(=O)C)C
InChI
InChI=1S/C46H72N2O11/c1-25(2)26(3)16-17-27(4)30-19-20-31-29-18-21-33-44(12,13)38(57-35(51)24-48-41(54)59-43(9,10)11)32(56-34(50)23-47-40(53)58-42(6,7)8)22-45(33,14)36(29)37(52)39(46(30,31)15)55-28(5)49/h20,25,27,30,32-33,37-39,52H,3,16-19,21-24H2,1-2,4-15H3,(H,47,53)(H,48,54)/t27-,30-,32-,33+,37-,38+,39+,45+,46-/m1/s1
InChIKey
PTLWZTVABRKWPA-FOUNIMGKSA-N
Compound name
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

828.5136 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.52088 266.6
[M+Na]+ 851.50282 271.0
[M-H]- 827.50632 270.8
[M+NH4]+ 846.54742 269.7
[M+K]+ 867.47676 258.1
[M+H-H2O]+ 811.51086 249.8
[M+HCOO]- 873.51180 270.9
[M+CH3COO]- 887.52745 309.7
[M+Na-2H]- 849.48827 293.4
[M]+ 828.51305 289.2
[M]- 828.51415 289.2
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.