CID 101063773

6''-o-alpha-d-galactopyranosylciceritol

Structural Information

Molecular Formula
C25H44O21
SMILES
CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H]([C@H]1O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C25H44O21/c1-40-21-15(34)14(33)16(35)22(20(21)39)46-25-19(38)13(32)10(29)7(45-25)4-42-24-18(37)12(31)9(28)6(44-24)3-41-23-17(36)11(30)8(27)5(2-26)43-23/h5-39H,2-4H2,1H3/t5-,6-,7-,8+,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21-,22+,23+,24+,25-/m1/s1
InChIKey
UMROTOJYTIKHPJ-NKPCKLMGSA-N
Compound name
(1S,2R,3S,4R,5S,6S)-4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.2375 Da
Monoisotopic Mass

-9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.24478 236.3
[M+Na]+ 703.22672 235.5
[M-H]- 679.23022 228.9
[M+NH4]+ 698.27132 235.2
[M+K]+ 719.20066 236.2
[M+H-H2O]+ 663.23476 232.5
[M+HCOO]- 725.23570 237.2
[M+CH3COO]- 739.25135 241.2
[M+Na-2H]- 701.21217 262.3
[M]+ 680.23695 230.3
[M]- 680.23805 230.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.