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

83
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 228.1
[M+Na]+ 573.30342 230.1
[M-H]- 549.30692 233.7
[M+NH4]+ 568.34802 239.6
[M+K]+ 589.27736 228.4
[M+H-H2O]+ 533.31146 223.9
[M+HCOO]- 595.31240 224.2
[M+CH3COO]- 609.32805 231.9
[M+Na-2H]- 571.28887 221.9
[M]+ 550.31365 223.5
[M]- 550.31475 223.5
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.