CID 102145047

Capreoside

Structural Information

Molecular Formula
C27H30O15
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O15/c1-37-15-3-2-10(4-12(15)29)16-7-14(31)20-13(30)5-11(6-17(20)40-16)39-27-25(36)23(34)22(33)19(42-27)9-38-26-24(35)21(32)18(8-28)41-26/h2-7,18-19,21-30,32-36H,8-9H2,1H3/t18-,19+,21-,22+,23-,24+,25+,26+,27+/m0/s1
InChIKey
GHYGFLACCCIQKR-FZDLENLWSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.15845 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.16573 237.6
[M+Na]+ 617.14767 241.7
[M-H]- 593.15117 234.4
[M+NH4]+ 612.19227 239.3
[M+K]+ 633.12161 241.3
[M+H-H2O]+ 577.15571 229.6
[M+HCOO]- 639.15665 241.1
[M+CH3COO]- 653.17230 245.1
[M+Na-2H]- 615.13312 256.2
[M]+ 594.15790 245.8
[M]- 594.15900 245.8
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.