CID 3011636

Chembl511014

Structural Information

Molecular Formula
C36H58O7
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)OCOC)OCOC)C)O)OC(=O)C)C
InChI
InChI=1S/C36H58O7/c1-21(2)22(3)12-13-23(4)26-15-16-27-25-14-17-29-34(6,7)32(42-20-40-11)28(41-19-39-10)18-35(29,8)30(25)31(38)33(36(26,27)9)43-24(5)37/h16,21,23,26,28-29,31-33,38H,3,12-15,17-20H2,1-2,4-11H3/t23-,26-,28-,29+,31-,32+,33+,35+,36-/m1/s1
InChIKey
KLBGLZBAPZMDOJ-PQOPWTLFSA-N
Compound name
[(2R,3R,5R,10S,11R,12R,13R,17R)-11-hydroxy-2,3-bis(methoxymethoxy)-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-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.4183 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.42558 246.5
[M+Na]+ 625.40752 247.7
[M-H]- 601.41102 247.5
[M+NH4]+ 620.45212 259.2
[M+K]+ 641.38146 245.5
[M+H-H2O]+ 585.41556 241.9
[M+HCOO]- 647.41650 247.9
[M+CH3COO]- 661.43215 267.5
[M+Na-2H]- 623.39297 237.9
[M]+ 602.41775 252.4
[M]- 602.41885 252.4
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.