CID 134816551

Cyclooccidentaliside vi

Structural Information

Molecular Formula
C36H60O12
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)C)C)[C@H](C[C@@H](C(C)(C)O)O)O
InChI
InChI=1S/C36H60O12/c1-17(19(38)13-23(39)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-28(44)27(43)26(42)20(15-37)47-29)24(40)14-25(41)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3/t17-,18+,19-,20-,21?,22?,23-,24-,25-,26-,27+,28-,29+,32+,33-,34-,35-,36+/m0/s1
InChIKey
UDYCCPYDNBPKHY-VTEJEIQXSA-N
Compound name
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3S,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.40845 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.41573 239.8
[M+Na]+ 707.39767 245.1
[M-H]- 683.40117 238.7
[M+NH4]+ 702.44227 241.4
[M+K]+ 723.37161 237.2
[M+H-H2O]+ 667.40571 224.7
[M+HCOO]- 729.40665 243.3
[M+CH3COO]- 743.42230 247.1
[M+Na-2H]- 705.38312 261.1
[M]+ 684.40790 246.0
[M]- 684.40900 246.0
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.