CID 171120221

Fuscaside b

Structural Information

Molecular Formula
C37H64O12
SMILES
C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)[C@H]2C[C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O
InChI
InChI=1S/C37H64O12/c1-17(2)28(49-35-33(45)31(43)27(41)16-47-35)7-6-18(3)22-14-25(39)29-20-13-24(38)23-12-19(48-34-32(44)30(42)26(40)15-46-34)8-10-36(23,4)21(20)9-11-37(22,29)5/h17-35,38-45H,6-16H2,1-5H3/t18-,19+,20-,21+,22-,23-,24-,25+,26-,27-,28+,29-,30+,31+,32-,33-,34+,35+,36-,37-/m1/s1
InChIKey
YXEPNYVZWCVYPE-SSDFDMOKSA-N
Compound name
(2S,3R,4S,5R)-2-[[(3S,5S,6R,8R,9S,10R,13R,14S,15S,17R)-6,15-dihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.43976 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.44704 262.6
[M+Na]+ 723.42898 263.5
[M-H]- 699.43248 257.9
[M+NH4]+ 718.47358 262.7
[M+K]+ 739.40292 263.0
[M+H-H2O]+ 683.43702 251.4
[M+HCOO]- 745.43796 264.1
[M+CH3COO]- 759.45361 267.5
[M+Na-2H]- 721.41443 284.1
[M]+ 700.43921 267.8
[M]- 700.44031 267.8
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.