CID 10575

3-[(3s,5s,10r,13r,14s,17r)-3-[(2r,5s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2h-furan-5-one

Structural Information

Molecular Formula
C30H46O9
SMILES
CC1[C@@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)OC)O
InChI
InChI=1S/C30H46O9/c1-16-23(32)25(36-4)24(33)26(38-16)39-18-5-9-27(2)20-6-10-28(3)19(17-13-22(31)37-15-17)8-12-30(28,35)21(20)7-11-29(27,34)14-18/h13,16,18-21,23-26,32-35H,5-12,14-15H2,1-4H3/t16?,18-,19+,20?,21?,23-,24?,25?,26-,27+,28+,29-,30-/m0/s1
InChIKey
MABTYQWWFMMYTE-WQRGQTCUSA-N
Compound name
3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.3142 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.321476 226.9
[M+Na]+ 573.303418 229.6
[M-H]- 549.306924 232.5
[M+NH4]+ 568.348023 240.2
[M+K]+ 589.277358 227.9
[M+H-H2O]+ 533.311460 222.5
[M+HCOO]- 595.312401 223.2
[M+CH3COO]- 609.328051 230.9
[M+Na-2H]- 571.288866 222.7
[M]+ 550.31365142 222.7
[M]- 550.31474858 222.7
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.