CID 15958503

Bufalyl .beta.-d-galactopyranose, 6-deoxy-

Structural Information

Molecular Formula
C30H44O7
SMILES
C[C@@H]1[C@@H]([C@@H](C[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
InChI
InChI=1S/C30H44O7/c1-17-27(33)24(31)15-26(36-17)37-20-8-11-28(2)19(14-20)5-6-23-22(28)9-12-29(3)21(10-13-30(23,29)34)18-4-7-25(32)35-16-18/h4,7,16-17,19-24,26-27,31,33-34H,5-6,8-15H2,1-3H3/t17-,19-,20-,21?,22+,23-,24-,26-,27+,28+,29-,30+/m1/s1
InChIKey
WAACYVLKUYXLOU-ATAZIKBKSA-N
Compound name
5-[(3R,5R,8R,9S,10S,13R,14S)-3-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-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

516.3087 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.31598 224.1
[M+Na]+ 539.29792 226.6
[M-H]- 515.30142 230.7
[M+NH4]+ 534.34252 235.4
[M+K]+ 555.27186 224.1
[M+H-H2O]+ 499.30596 215.2
[M+HCOO]- 561.30690 222.2
[M+CH3COO]- 575.32255 228.2
[M+Na-2H]- 537.28337 220.3
[M]+ 516.30815 217.3
[M]- 516.30925 217.3
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.