CID 56675109

4lhp06npv8

Structural Information

Molecular Formula
C30H46O9
SMILES
C[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2C[C@H]3CCC4C([C@]3([C@@H](C2)O)C)CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)OC)O
InChI
InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-12-17-5-6-21-20(29(17,3)22(31)13-18)7-9-28(2)19(8-10-30(21,28)35)16-11-23(32)37-14-16/h11,15,17-22,24-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17+,18+,19+,20?,21?,22+,24-,25-,26-,27+,28+,29-,30-/m0/s1
InChIKey
DKYDBQQIQAPGMH-HPHXMODYSA-N
Compound name
3-[(1R,3R,5R,10S,13R,14S,17R)-3-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-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
2
Annotation Hits

9
References

82
Patents

550.3142 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.32148 226.1
[M+Na]+ 573.30342 229.8
[M+NH4]+ 568.34802 234.6
[M+K]+ 589.27736 225.8
[M-H]- 549.30692 229.8
[M+Na-2H]- 571.28887 223.3
[M]+ 550.31365 227.6
[M]- 550.31475 227.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.