CID 15958499

Bufalyl .beta.-d-xylopyranose

Structural Information

Molecular Formula
C29H42O8
SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CCC4C5=COC(=O)C=C5)O)C)O[C@@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O
InChI
InChI=1S/C29H42O8/c1-27-10-7-18(37-26-25(33)24(32)22(30)15-36-26)13-17(27)4-5-21-20(27)8-11-28(2)19(9-12-29(21,28)34)16-3-6-23(31)35-14-16/h3,6,14,17-22,24-26,30,32-34H,4-5,7-13,15H2,1-2H3/t17-,18-,19?,20+,21-,22-,24+,25-,26-,27+,28-,29+/m1/s1
InChIKey
BRKGUYDHWZKORD-SRRCUEIJSA-N
Compound name
5-[(3R,5R,8R,9S,10S,13R,14S)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.28796 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.29524 222.5
[M+Na]+ 541.27718 224.8
[M-H]- 517.28068 228.0
[M+NH4]+ 536.32178 233.0
[M+K]+ 557.25112 222.7
[M+H-H2O]+ 501.28522 214.3
[M+HCOO]- 563.28616 219.6
[M+CH3COO]- 577.30181 226.3
[M+Na-2H]- 539.26263 219.6
[M]+ 518.28741 215.6
[M]- 518.28851 215.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.