CID 45938

Brn 0072018

Structural Information

Molecular Formula
C31H44O9
SMILES
CC(C)CC(=O)OC(C)C(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O
InChI
InChI=1S/C31H44O9/c1-18(2)13-26(34)39-19(3)27(35)40-21-5-10-29(17-32)23-6-9-28(4)22(20-14-25(33)38-16-20)8-12-31(28,37)24(23)7-11-30(29,36)15-21/h14,17-19,21-24,36-37H,5-13,15-16H2,1-4H3/t19?,21-,22+,23?,24?,28+,29-,30-,31-/m0/s1
InChIKey
APRJUYNZWKJHCB-AFBWHMRBSA-N
Compound name
[1-[[(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-oxopropan-2-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.2985 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.30578 226.4
[M+Na]+ 583.28772 227.3
[M+NH4]+ 578.33232 234.6
[M+K]+ 599.26166 222.5
[M-H]- 559.29122 225.4
[M+Na-2H]- 581.27317 225.2
[M]+ 560.29795 226.1
[M]- 560.29905 226.1
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

No patent data available for this compound.