CID 10575

Emicymarin

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

1
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]+ 551.32148 223.7
[M+Na]+ 573.30342 227.0
[M+NH4]+ 568.34802 233.5
[M+K]+ 589.27736 221.3
[M-H]- 549.30692 227.2
[M+Na-2H]- 571.28887 222.7
[M]+ 550.31365 225.2
[M]- 550.31475 225.2
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.