CID 3011649

Chembl443983

Structural Information

Molecular Formula
C36H56N2O7
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)CN)OC(=O)CN)C)O)OC(=O)C)C
InChI
InChI=1S/C36H56N2O7/c1-19(2)20(3)10-11-21(4)24-13-14-25-23-12-15-27-34(6,7)32(45-29(41)18-38)26(44-28(40)17-37)16-35(27,8)30(23)31(42)33(36(24,25)9)43-22(5)39/h14,19,21,24,26-27,31-33,42H,3,10-13,15-18,37-38H2,1-2,4-9H3/t21-,24-,26-,27+,31-,32+,33+,35+,36-/m1/s1
InChIKey
ARVWJZHBZWUNHG-DPQHJISKSA-N
Compound name
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-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] 2-aminoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.40875 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.41603 249.3
[M+Na]+ 651.39797 248.8
[M-H]- 627.40147 248.9
[M+NH4]+ 646.44257 259.5
[M+K]+ 667.37191 247.8
[M+H-H2O]+ 611.40601 246.3
[M+HCOO]- 673.40695 249.8
[M+CH3COO]- 687.42260 277.4
[M+Na-2H]- 649.38342 239.0
[M]+ 628.40820 249.7
[M]- 628.40930 249.7
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.