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]+ 546.269776 223.5
[M+Na]+ 568.251718 225.7
[M-H]- 544.255224 230.3
[M+NH4]+ 563.296323 237.5
[M+K]+ 584.225658 223.2
[M+H-H2O]+ 528.259760 219.7
[M+HCOO]- 590.260701 224.8
[M+CH3COO]- 604.276351 244.8
[M+Na-2H]- 566.237166 216.2
[M]+ 545.26195142 220.2
[M]- 545.26304858 220.2
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