CID 90472007

39941-62-3

Structural Information

Molecular Formula
C47H64O19
SMILES
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC=C(C4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C
InChI
InChI=1S/C47H64O19/c1-22(48)33-13-14-34-32-12-11-30-19-31(15-17-46(30,9)35(32)16-18-47(33,34)10)63-44-43(41(61-28(7)54)39(59-26(5)52)36(64-44)20-56-23(2)49)66-45-42(62-29(8)55)40(60-27(6)53)38(58-25(4)51)37(65-45)21-57-24(3)50/h13,15,30,32,34-45H,11-12,14,16-21H2,1-10H3/t30-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47-/m1/s1
InChIKey
ZLOXDDDXHSFICB-DBGIQETFSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[[(5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-diacetyloxy-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

932.4042 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.41148 296.3
[M+Na]+ 955.39342 295.2
[M-H]- 931.39692 299.0
[M+NH4]+ 950.43802 297.3
[M+K]+ 971.36736 286.4
[M+H-H2O]+ 915.40146 283.9
[M+HCOO]- 977.40240 298.0
[M+CH3COO]- 991.41805 300.6
[M+Na-2H]- 953.37887 318.7
[M]+ 932.40365 309.8
[M]- 932.40475 309.8
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.