CID 3082169

3,2'-difucosyllactose

Structural Information

Molecular Formula
C24H42O19
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C24H42O19/c1-6-11(29)15(33)18(36)22(38-6)42-20(13(31)8(28)3-25)10(5-27)41-24-21(17(35)14(32)9(4-26)40-24)43-23-19(37)16(34)12(30)7(2)39-23/h5-26,28-37H,3-4H2,1-2H3/t6-,7-,8+,9+,10-,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22-,23-,24+/m0/s1
InChIKey
BRHHWBDLMUBZQQ-JZEMXWCPSA-N
Compound name
(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

989
Patents

634.23206 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.23934 233.8
[M+Na]+ 657.22128 234.2
[M+NH4]+ 652.26588 234.0
[M+K]+ 673.19522 238.8
[M-H]- 633.22478 226.9
[M+Na-2H]- 655.20673 254.8
[M]+ 634.23151 232.0
[M]- 634.23261 232.0
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

patents stripe