CID 121978

Chitotriose

Structural Information

Molecular Formula
C18H35N3O13
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)N)O)CO)N)O)O)O
InChI
InChI=1S/C18H35N3O13/c19-5(1-22)11(27)15(6(26)2-23)33-18-10(21)14(30)16(8(4-25)32-18)34-17-9(20)13(29)12(28)7(3-24)31-17/h1,5-18,23-30H,2-4,19-21H2/t5-,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-/m0/s1
InChIKey
HBAVVSYNWHLVDB-UDAFUQIYSA-N
Compound name
(2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

57
References

14
Patents

501.21698 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.22426 216.9
[M+Na]+ 524.20620 215.0
[M-H]- 500.20970 211.2
[M+NH4]+ 519.25080 216.5
[M+K]+ 540.18014 218.0
[M+H-H2O]+ 484.21424 205.8
[M+HCOO]- 546.21518 218.6
[M+CH3COO]- 560.23083 244.7
[M+Na-2H]- 522.19165 246.2
[M]+ 501.21643 224.8
[M]- 501.21753 224.8
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