CID 6857704

Beta-d-delta(4)-glcpa-(1->4)-beta-d-glcp-(1->4)-alpha-l-rhap-(1->3)-beta-d-glcp(1-)

Structural Information

Molecular Formula
C24H38O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H](C=C(O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C24H38O20/c1-5-17(12(30)14(32)23(38-5)44-19-11(29)8(3-25)39-21(37)16(19)34)42-24-15(33)13(31)18(9(4-26)41-24)43-22-10(28)6(27)2-7(40-22)20(35)36/h2,5-6,8-19,21-34,37H,3-4H2,1H3,(H,35,36)/t5-,6-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19-,21+,22-,23-,24-/m0/s1
InChIKey
JMDPLHPAGLYHCI-DPADXCMISA-N
Compound name
(2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

646.1956 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.20288 238.3
[M+Na]+ 669.18482 236.8
[M-H]- 645.18832 231.7
[M+NH4]+ 664.22942 237.5
[M+K]+ 685.15876 237.8
[M+H-H2O]+ 629.19286 235.1
[M+HCOO]- 691.19380 239.4
[M+CH3COO]- 705.20945 243.4
[M+Na-2H]- 667.17027 264.1
[M]+ 646.19505 236.3
[M]- 646.19615 236.3
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.