CID 3034755

[(3r,5s,8r,9s,10s,13s,14s,17s)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] (2s,3s,4s,5r,6r)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

Structural Information

Molecular Formula
C25H40O8
SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)OC(=O)[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)O)O)O)O
InChI
InChI=1S/C25H40O8/c1-24-9-7-13(32-23(31)21-19(28)18(27)20(29)22(30)33-21)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-22,26-30H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,22+,24-,25-/m0/s1
InChIKey
TWDCYBTXSUNASK-WGGIPMEBSA-N
Compound name
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

57
Patents

468.2723 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.27958 211.2
[M+Na]+ 491.26152 211.9
[M-H]- 467.26502 211.4
[M+NH4]+ 486.30612 223.0
[M+K]+ 507.23546 209.1
[M+H-H2O]+ 451.26956 206.4
[M+HCOO]- 513.27050 206.7
[M+CH3COO]- 527.28615 229.5
[M+Na-2H]- 489.24697 206.0
[M]+ 468.27175 202.0
[M]- 468.27285 202.0
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.