CID 25438

Erysimosol

Structural Information

Molecular Formula
C35H54O14
SMILES
CC1[C@@H](C(C[C@H](O1)O)O)OCC2[C@H](C(C([C@@H](O2)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)CO)O)O)O
InChI
InChI=1S/C35H54O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,17,19-24,26-31,36-37,39-44H,3-10,12-16H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1
InChIKey
FWXUQGTVECLNCB-OKDYQEHCSA-N
Compound name
3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5S)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-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

698.3514 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.35868 258.2
[M+Na]+ 721.34062 259.4
[M-H]- 697.34412 253.6
[M+NH4]+ 716.38522 258.2
[M+K]+ 737.31456 262.4
[M+H-H2O]+ 681.34866 249.5
[M+HCOO]- 743.34960 259.7
[M+CH3COO]- 757.36525 263.2
[M+Na-2H]- 719.32607 274.0
[M]+ 698.35085 256.9
[M]- 698.35195 256.9
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.