CID 3062343

97817-83-9

Structural Information

Molecular Formula
C42H56NO10
SMILES
C[C@]12CC[C@H]3[C@H](C1(C=C[C@H]2C4CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)C[N+]6([C@H]7CCC6CC(C7)OC(=O)C(CO)C8=CC=CC=C8)C)C=O)O
InChI
InChI=1S/C42H56NO10/c1-39-14-11-34-35(42(39,50)17-13-33(39)27-18-36(46)51-24-27)12-16-41(49)21-30(10-15-40(34,41)25-45)52-37(47)22-43(2)28-8-9-29(43)20-31(19-28)53-38(48)32(23-44)26-6-4-3-5-7-26/h3-7,13,17,25,27-35,44,49-50H,8-12,14-16,18-24H2,1-2H3/q+1/t27?,28-,29?,30-,31?,32?,33-,34-,35+,39+,40-,41-,42?,43?/m0/s1
InChIKey
DUOIAJYOIZGKIJ-WXQXFCNGSA-N
Compound name
[(5S)-8-[2-[[(3S,5S,8R,9S,10S,13R,17S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxooxolan-3-yl)-2,3,4,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.39044 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.39772 265.1
[M+Na]+ 757.37966 261.6
[M-H]- 733.38316 270.0
[M+NH4]+ 752.42426 273.7
[M+K]+ 773.35360 254.0
[M+H-H2O]+ 717.38770 259.1
[M+HCOO]- 779.38864 255.5
[M+CH3COO]- 793.40429 267.2
[M+Na-2H]- 755.36511 281.5
[M]+ 734.38989 258.4
[M]- 734.39099 258.4
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.