CID 52940105

(1,3)-beta-xylotriose

Structural Information

Molecular Formula
C15H26O13
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O
InChI
InChI=1S/C15H26O13/c16-4-1-25-14(8(20)7(4)19)28-12-6(18)3-26-15(10(12)22)27-11-5(17)2-24-13(23)9(11)21/h4-23H,1-3H2/t4-,5-,6-,7+,8-,9-,10-,11+,12+,13-,14+,15+/m1/s1
InChIKey
WKSXOLNEYANUQB-KWGKWNPMSA-N
Compound name
(2R,3R,4S,5R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxane-2,3,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

414.13733 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.14461 192.0
[M+Na]+ 437.12655 192.6
[M-H]- 413.13005 192.5
[M+NH4]+ 432.17115 192.5
[M+K]+ 453.10049 195.8
[M+H-H2O]+ 397.13459 184.2
[M+HCOO]- 459.13553 191.3
[M+CH3COO]- 473.15118 214.1
[M+Na-2H]- 435.11200 188.4
[M]+ 414.13678 187.5
[M]- 414.13788 187.5
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.