CID 133065416

Al-dihydrostrophothevoside

Structural Information

Molecular Formula
C30H46O10
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)OC)O
InChI
InChI=1S/C30H46O10/c1-16-23(33)25(37-3)24(34)26(39-16)40-18-4-9-28(15-31)20-5-8-27(2)19(17-12-22(32)38-14-17)7-11-30(27,36)21(20)6-10-29(28,35)13-18/h12,16,18-21,23-26,31,33-36H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+/m1/s1
InChIKey
HTMGJMKAVXCOGH-KLHMGEPTSA-N
Compound name
3-[(3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.3091 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.31638 225.5
[M+Na]+ 589.29832 227.7
[M+NH4]+ 584.34292 234.3
[M+K]+ 605.27226 222.9
[M-H]- 565.30182 228.0
[M+Na-2H]- 587.28377 223.8
[M]+ 566.30855 226.4
[M]- 566.30965 226.4
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.