CID 122304

Glucosylgalactosylhydroxylysine

Structural Information

Molecular Formula
C18H34N2O13
SMILES
C(CC(CN)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H](C([C@@H]([C@H](O2)CO)O)O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C18H34N2O13/c19-3-6(1-2-7(20)16(28)29)30-18-15(13(26)11(24)9(5-22)32-18)33-17-14(27)12(25)10(23)8(4-21)31-17/h6-15,17-18,21-27H,1-5,19-20H2,(H,28,29)/t6?,7-,8+,9+,10+,11-,12?,13-,14+,15+,17+,18+/m0/s1
InChIKey
UTIRJVJBKWSIOX-SRMFCGEKSA-N
Compound name
(2S)-2,6-diamino-5-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

34
References

1
Patents

486.2061 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.21338 213.5
[M+Na]+ 509.19532 212.3
[M-H]- 485.19882 207.1
[M+NH4]+ 504.23992 212.9
[M+K]+ 525.16926 213.6
[M+H-H2O]+ 469.20336 202.8
[M+HCOO]- 531.20430 215.2
[M+CH3COO]- 545.21995 237.1
[M+Na-2H]- 507.18077 240.3
[M]+ 486.20555 218.2
[M]- 486.20665 218.2
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