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 226.9
[M+Na]+ 573.30342 229.6
[M-H]- 549.30692 232.5
[M+NH4]+ 568.34802 240.2
[M+K]+ 589.27736 227.9
[M+H-H2O]+ 533.31146 222.5
[M+HCOO]- 595.31240 223.2
[M+CH3COO]- 609.32805 230.9
[M+Na-2H]- 571.28887 222.7
[M]+ 550.31365 222.7
[M]- 550.31475 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.