CID 72201057

Afroside b

Structural Information

Molecular Formula
C29H42O9
SMILES
C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5C([C@]4(C[C@H]3O2)C)CC[C@]6([C@@]5([C@@H](C[C@@H]6C7=CC(=O)OC7)O)O)C)O)O
InChI
InChI=1S/C29H42O9/c1-14-8-23(31)29(34)25(36-14)37-20-10-16-4-5-18-17(26(16,2)12-21(20)38-29)6-7-27(3)19(11-22(30)28(18,27)33)15-9-24(32)35-13-15/h9,14,16-23,25,30-31,33-34H,4-8,10-13H2,1-3H3/t14-,16+,17?,18-,19-,20-,21-,22-,23-,25+,26+,27-,28-,29+/m1/s1
InChIKey
HNOFNBVWCFKUEQ-AUDPLJMXSA-N
Compound name
3-[(1S,3R,5S,7R,9R,10S,12R,14S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.2829 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.29018 222.0
[M+Na]+ 557.27212 226.1
[M+NH4]+ 552.31672 232.7
[M+K]+ 573.24606 220.5
[M-H]- 533.27562 227.2
[M+Na-2H]- 555.25757 217.2
[M]+ 534.28235 224.3
[M]- 534.28345 224.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.