CID 20055386

Ramnodigin

Structural Information

Molecular Formula
C29H44O6
SMILES
C[C@H]1[C@@H](CC[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O
InChI
InChI=1S/C29H44O6/c1-17-24(30)6-7-26(34-17)35-20-8-11-27(2)19(15-20)4-5-23-22(27)9-12-28(3)21(10-13-29(23,28)32)18-14-25(31)33-16-18/h14,17,19-24,26,30,32H,4-13,15-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,24+,26-,27-,28+,29-/m0/s1
InChIKey
LDZRENBZALBYIS-XZUAUHNRSA-N
Compound name
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,5R,6S)-5-hydroxy-6-methyloxan-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

4
References

31
Patents

488.31378 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.32106 218.1
[M+Na]+ 511.30300 219.9
[M-H]- 487.30650 225.7
[M+NH4]+ 506.34760 233.0
[M+K]+ 527.27694 216.5
[M+H-H2O]+ 471.31104 211.6
[M+HCOO]- 533.31198 217.5
[M+CH3COO]- 547.32763 223.0
[M+Na-2H]- 509.28845 211.8
[M]+ 488.31323 210.1
[M]- 488.31433 210.1
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.