CID 460525

(+)-bruceoside d

Structural Information

Molecular Formula
C31H40O16
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@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/C31H40O16/c1-10(2)5-16(33)47-22-24-30-9-43-31(24,28(41)42)25(39)21(38)23(30)29(4)7-13(17(34)11(3)12(29)6-15(30)46-26(22)40)44-27-20(37)19(36)18(35)14(8-32)45-27/h5,7,11-12,14-15,18-25,27,32,35-39H,6,8-9H2,1-4H3,(H,41,42)/t11-,12-,14+,15+,18+,19-,20+,21+,22+,23+,24+,25-,27+,29-,30+,31?/m0/s1
InChIKey
CXVWQUMYRFPSCJ-RJXHQGEXSA-N
Compound name
(1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-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

1
References

0
Patents

668.2316 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.23888 242.3
[M+Na]+ 691.22082 241.8
[M-H]- 667.22432 239.0
[M+NH4]+ 686.26542 242.6
[M+K]+ 707.19476 241.0
[M+H-H2O]+ 651.22886 237.1
[M+HCOO]- 713.22980 244.5
[M+CH3COO]- 727.24545 248.4
[M+Na-2H]- 689.20627 263.1
[M]+ 668.23105 246.3
[M]- 668.23215 246.3
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.