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 230.6
[M+Na]+ 583.28772 231.1
[M-H]- 559.29122 234.0
[M+NH4]+ 578.33232 245.2
[M+K]+ 599.26166 230.0
[M+H-H2O]+ 543.29576 227.6
[M+HCOO]- 605.29670 230.1
[M+CH3COO]- 619.31235 248.0
[M+Na-2H]- 581.27317 225.4
[M]+ 560.29795 229.3
[M]- 560.29905 229.3
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

No patent data available for this compound.