CID 14697249

129273-21-8

Structural Information

Molecular Formula
C29H39NO9
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)OCC(=O)ON6C(=O)CCC6=O
InChI
InChI=1S/C29H39NO9/c1-27-9-7-18(37-15-26(35)39-30-23(32)5-6-24(30)33)12-17(27)3-4-20-21(27)13-22(31)28(2)19(8-10-29(20,28)36)16-11-25(34)38-14-16/h11,17-22,31,36H,3-10,12-15H2,1-2H3/t17-,18+,19-,20-,21+,22-,27+,28+,29+/m1/s1
InChIKey
IWCVYXANPDHWIS-JMVVCDPZSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 2-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

545.2625 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.26978 224.0
[M+Na]+ 568.25172 226.4
[M+NH4]+ 563.29632 231.5
[M+K]+ 584.22566 224.4
[M-H]- 544.25522 225.0
[M+Na-2H]- 566.23717 221.8
[M]+ 545.26195 224.2
[M]- 545.26305 224.2
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