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 229.3
[M+Na]+ 589.29832 231.2
[M-H]- 565.30182 233.5
[M+NH4]+ 584.34292 241.1
[M+K]+ 605.27226 229.9
[M+H-H2O]+ 549.30636 225.4
[M+HCOO]- 611.30730 224.2
[M+CH3COO]- 625.32295 246.1
[M+Na-2H]- 587.28377 225.7
[M]+ 566.30855 225.2
[M]- 566.30965 225.2
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.