CID 3011638

Chembl503134

Structural Information

Molecular Formula
C34H54O6
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)OCOC)C)O)OC(=O)C)C
InChI
InChI=1S/C34H54O6/c1-19(2)20(3)11-12-21(4)24-14-15-25-23-13-16-27-32(6,7)30(37)26(39-18-38-10)17-33(27,8)28(23)29(36)31(34(24,25)9)40-22(5)35/h15,19,21,24,26-27,29-31,36-37H,3,11-14,16-18H2,1-2,4-10H3/t21-,24-,26-,27+,29-,30+,31+,33+,34-/m1/s1
InChIKey
PMEIROXFAZXWQG-IPCVMKMHSA-N
Compound name
[(2R,3R,5R,10S,11R,12R,13R,17R)-3,11-dihydroxy-2-(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

558.392 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.39928 236.6
[M+Na]+ 581.38122 238.7
[M-H]- 557.38472 236.9
[M+NH4]+ 576.42582 250.7
[M+K]+ 597.35516 235.2
[M+H-H2O]+ 541.38926 232.8
[M+HCOO]- 603.39020 237.2
[M+CH3COO]- 617.40585 258.1
[M+Na-2H]- 579.36667 228.0
[M]+ 558.39145 238.8
[M]- 558.39255 238.8
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.