CID 16019986

Cimicifoetiside b

Structural Information

Molecular Formula
C39H60O11
SMILES
C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)OC(=O)C)C)O2)C(C)(C)OC(=O)C
InChI
InChI=1S/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(46-20(2)40)27(43)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1
InChIKey
DEEGQLBLXWGMCY-HNGFUVDTSA-N
Compound name
[(2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.4136 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.42088 262.6
[M+Na]+ 727.40282 266.4
[M-H]- 703.40632 261.7
[M+NH4]+ 722.44742 264.0
[M+K]+ 743.37676 261.9
[M+H-H2O]+ 687.41086 252.4
[M+HCOO]- 749.41180 265.4
[M+CH3COO]- 763.42745 268.6
[M+Na-2H]- 725.38827 277.8
[M]+ 704.41305 266.1
[M]- 704.41415 266.1
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.