CID 3011646

Chembl455501

Structural Information

Molecular Formula
C39H61NO8
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)OC(C)(C)C)C)O)OC(=O)C)C
InChI
InChI=1S/C39H61NO8/c1-21(2)22(3)13-14-23(4)26-16-17-27-25-15-18-29-37(9,10)33(44)28(47-30(42)20-40-35(45)48-36(6,7)8)19-38(29,11)31(25)32(43)34(39(26,27)12)46-24(5)41/h17,21,23,26,28-29,32-34,43-44H,3,13-16,18-20H2,1-2,4-12H3,(H,40,45)/t23-,26-,28-,29+,32-,33+,34+,38+,39-/m1/s1
InChIKey
BBCAXMVYZQZZTA-VZPOJDNXSA-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-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

671.4397 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.44698 255.7
[M+Na]+ 694.42892 254.5
[M-H]- 670.43242 254.7
[M+NH4]+ 689.47352 264.6
[M+K]+ 710.40286 254.5
[M+H-H2O]+ 654.43696 254.2
[M+HCOO]- 716.43790 252.8
[M+CH3COO]- 730.45355 280.1
[M+Na-2H]- 692.41437 248.0
[M]+ 671.43915 259.0
[M]- 671.44025 259.0
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.