CID 15920461

Schembl26642326

Structural Information

Molecular Formula
C45H74O7
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O
InChI
InChI=1S/C45H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-41(49)52-40(25-26-42(3,4)50)32(2)33-24-28-45(51)35-29-37(46)36-30-38(47)39(48)31-43(36,5)34(35)23-27-44(33,45)6/h11-12,14-15,29,32-34,36,38-40,47-48,50-51H,7-10,13,16-28,30-31H2,1-6H3/b12-11-,15-14-/t32-,33+,34-,36-,38+,39-,40+,43+,44+,45+/m0/s1
InChIKey
IROYYLZGUUWNHR-MRDGLDKESA-N
Compound name
[(2S,3R)-6-hydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

726.54346 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.55074 283.3
[M+Na]+ 749.53268 277.8
[M-H]- 725.53618 277.1
[M+NH4]+ 744.57728 288.1
[M+K]+ 765.50662 271.5
[M+H-H2O]+ 709.54072 279.0
[M+HCOO]- 771.54166 275.5
[M+CH3COO]- 785.55731 281.2
[M+Na-2H]- 747.51813 272.9
[M]+ 726.54291 283.3
[M]- 726.54401 283.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe