CID 446600

N-(benzoylcarbamoyl)-beta-d-glucopyranosylamine

Structural Information

Molecular Formula
C14H18N2O7
SMILES
C1=CC=C(C=C1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C14H18N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h1-5,8-11,13,17-20H,6H2,(H2,15,16,21,22)/t8-,9-,10+,11-,13-/m1/s1
InChIKey
JSBCZGSPFATCOV-BZNQNGANSA-N
Compound name
N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

24
Patents

326.1114 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11868 172.3
[M+Na]+ 349.10062 175.3
[M-H]- 325.10412 174.1
[M+NH4]+ 344.14522 181.2
[M+K]+ 365.07456 174.3
[M+H-H2O]+ 309.10866 164.6
[M+HCOO]- 371.10960 187.0
[M+CH3COO]- 385.12525 203.9
[M+Na-2H]- 347.08607 172.5
[M]+ 326.11085 167.8
[M]- 326.11195 167.8
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