CID 71734693

Fomentarol d

Structural Information

Molecular Formula
C34H54O9
SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C34H54O9/c1-17(7-8-18(2)32(3,4)41)22-15-25(42-31-30(40)29(39)28(38)26(16-35)43-31)27-20-14-24(37)23-13-19(36)9-11-33(23,5)21(20)10-12-34(22,27)6/h7-8,14,17-19,21-23,25-31,35-36,38-41H,9-13,15-16H2,1-6H3/b8-7+/t17-,18+,19+,21+,22-,23-,25+,26-,27-,28-,29+,30-,31-,33-,34-/m1/s1
InChIKey
MMWWBXILAPWVEK-SDCDWHJDSA-N
Compound name
(3S,5S,9R,10R,13R,14R,15S,17R)-3-hydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.3768 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.38408 245.5
[M+Na]+ 629.36602 243.8
[M-H]- 605.36952 243.5
[M+NH4]+ 624.41062 251.1
[M+K]+ 645.33996 242.1
[M+H-H2O]+ 589.37406 242.3
[M+HCOO]- 651.37500 235.4
[M+CH3COO]- 665.39065 259.5
[M+Na-2H]- 627.35147 237.7
[M]+ 606.37625 239.7
[M]- 606.37735 239.7
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.