CID 133065438

Sarmentogenin-l-diginosid

Structural Information

Molecular Formula
C31H48O8
SMILES
C[C@H]1[C@H]([C@H](C[C@](O1)(C)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O
InChI
InChI=1S/C31H48O8/c1-17-27(34)24(36-5)15-30(4,38-17)39-20-8-10-28(2)19(13-20)6-7-22-26(28)23(32)14-29(3)21(9-11-31(22,29)35)18-12-25(33)37-16-18/h12,17,19-24,26-27,32,34-35H,6-11,13-16H2,1-5H3/t17-,19+,20-,21+,22?,23+,24-,26?,27+,28-,29+,30-,31-/m0/s1
InChIKey
HBFLHCGDIMXYFZ-OHMVEMLFSA-N
Compound name
3-[(3S,5R,10S,11R,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-2,6-dimethyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.3349 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.34218 228.2
[M+Na]+ 571.32412 231.1
[M-H]- 547.32762 234.8
[M+NH4]+ 566.36872 242.3
[M+K]+ 587.29806 228.9
[M+H-H2O]+ 531.33216 223.1
[M+HCOO]- 593.33310 225.4
[M+CH3COO]- 607.34875 232.5
[M+Na-2H]- 569.30957 223.0
[M]+ 548.33435 224.0
[M]- 548.33545 224.0
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.