CID 71573495

Reevesioside f

Structural Information

Molecular Formula
C30H46O8
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([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)OC)O)O
InChI
InChI=1S/C30H46O8/c1-16-24(32)25(33)26(35-4)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18-,19+,20-,21+,22-,24-,25+,26-,27+,28+,29-,30+/m1/s1
InChIKey
FYIQDIQLGDCPHD-OBPJTFDDSA-N
Compound name
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-methoxy-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]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

534.3193 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.32658 225.9
[M+Na]+ 557.30852 227.9
[M-H]- 533.31202 232.6
[M+NH4]+ 552.35312 238.6
[M+K]+ 573.28246 225.7
[M+H-H2O]+ 517.31656 220.8
[M+HCOO]- 579.31750 223.5
[M+CH3COO]- 593.33315 230.1
[M+Na-2H]- 555.29397 219.6
[M]+ 534.31875 220.7
[M]- 534.31985 220.7
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.