CID 118797615

83512-85-0

Structural Information

Molecular Formula
C20H37N3O14
SMILES
CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)N)O)CO)CO)OC3C(C(C(C(O3)CO)O)O)N)O
InChI
InChI=1S/C20H37N3O14/c1-5(27)23-11-15(31)17(36-19-10(22)13(29)12(28)6(2-24)34-19)8(4-26)35-20(11)37-16-7(3-25)33-18(32)9(21)14(16)30/h6-20,24-26,28-32H,2-4,21-22H2,1H3,(H,23,27)
InChIKey
HGNQXZLWHDQLRE-UHFFFAOYSA-N
Compound name
N-[5-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

111
Patents

543.22754 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.23482 225.6
[M+Na]+ 566.21676 224.0
[M-H]- 542.22026 217.9
[M+NH4]+ 561.26136 224.8
[M+K]+ 582.19070 227.9
[M+H-H2O]+ 526.22480 218.4
[M+HCOO]- 588.22574 226.8
[M+CH3COO]- 602.24139 231.1
[M+Na-2H]- 564.20221 255.3
[M]+ 543.22699 228.5
[M]- 543.22809 228.5
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