CID 15958501

Bufalyl .alpha.-d-arabinopyranose

Structural Information

Molecular Formula
C30H44O8
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CCC5C6=COC(=O)C=C6)O)C)C)O)O)O
InChI
InChI=1S/C30H44O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,15-16,18-22,24-27,32-35H,5-6,8-14H2,1-3H3/t16-,18+,19+,20?,21-,22+,24+,25+,26-,27-,28-,29+,30-/m0/s1
InChIKey
KZPSYXVAAUQITP-USNLKPDLSA-N
Compound name
5-[(3R,5R,8R,9S,10S,13R,14S)-14-hydroxy-10,13-dimethyl-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-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

532.3036 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.31088 226.7
[M+Na]+ 555.29282 229.4
[M-H]- 531.29632 232.4
[M+NH4]+ 550.33742 237.0
[M+K]+ 571.26676 227.3
[M+H-H2O]+ 515.30086 218.7
[M+HCOO]- 577.30180 223.4
[M+CH3COO]- 591.31745 230.4
[M+Na-2H]- 553.27827 223.0
[M]+ 532.30305 220.5
[M]- 532.30415 220.5
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.