CID 6451123

(+)-bruceoside f

Structural Information

Molecular Formula
C35H46O18
SMILES
C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)O
InChI
InChI=1S/C35H46O18/c1-12(32(4,5)53-14(3)37)7-19(38)52-25-27-34-11-48-35(27,31(46)47)28(44)24(43)26(34)33(6)9-16(20(39)13(2)15(33)8-18(34)51-29(25)45)49-30-23(42)22(41)21(40)17(10-36)50-30/h7,9,13,15,17-18,21-28,30,36,40-44H,8,10-11H2,1-6H3,(H,46,47)/b12-7+/t13-,15-,17+,18+,21+,22-,23+,24+,25+,26+,27+,28-,30+,33-,34+,35?/m0/s1
InChIKey
HLVUVKGKEFOUCN-QQBCAOPKSA-N
Compound name
(1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.26843 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.27571 256.0
[M+Na]+ 777.25765 255.3
[M-H]- 753.26115 254.4
[M+NH4]+ 772.30225 256.5
[M+K]+ 793.23159 252.6
[M+H-H2O]+ 737.26569 250.1
[M+HCOO]- 799.26663 258.0
[M+CH3COO]- 813.28228 261.6
[M+Na-2H]- 775.24310 277.3
[M]+ 754.26788 260.9
[M]- 754.26898 260.9
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.