CID 5326971

H type i epitope

Structural Information

Molecular Formula
C20H35NO15
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]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)O)O)O)O)O
InChI
InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1
InChIKey
MGSDFCKWGHNUSM-QVPNGJTFSA-N
Compound name
N-[(2R,3R,4R,5S,6R)-4-[(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-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

55
References

1592
Patents

529.2007 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.20798 221.4
[M+Na]+ 552.18992 220.3
[M-H]- 528.19342 213.9
[M+NH4]+ 547.23452 220.4
[M+K]+ 568.16386 221.0
[M+H-H2O]+ 512.19796 214.5
[M+HCOO]- 574.19890 222.7
[M+CH3COO]- 588.21455 244.6
[M+Na-2H]- 550.17537 247.3
[M]+ 529.20015 220.8
[M]- 529.20125 220.8
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