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]+ 415.144606 192.0
[M+Na]+ 437.126548 192.6
[M-H]- 413.130054 192.5
[M+NH4]+ 432.171153 192.5
[M+K]+ 453.100488 195.8
[M+H-H2O]+ 397.134590 184.2
[M+HCOO]- 459.135531 191.3
[M+CH3COO]- 473.151181 214.1
[M+Na-2H]- 435.111996 188.4
[M]+ 414.13678142 187.5
[M]- 414.13787858 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.