CID 102039155

Chebi:141394

Structural Information

Molecular Formula
C21H36N8O9
SMILES
CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=N[C@H]3[C@H](N2)[C@@H](CNC3=O)O)CO)OC(=O)N)O
InChI
InChI=1S/C21H36N8O9/c1-8(31)25-9(3-2-4-22)5-12(33)26-15-16(34)17(38-20(23)36)11(7-30)37-19(15)29-21-27-13-10(32)6-24-18(35)14(13)28-21/h9-11,13-17,19,30,32,34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,31)(H,26,33)(H2,27,28,29)/t9-,10+,11+,13+,14-,15+,16-,17-,19+/m0/s1
InChIKey
KNRGVMKMLCZEDK-NNXJIFFLSA-N
Compound name
[(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3-acetamido-6-aminohexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.2605 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.26778 221.8
[M+Na]+ 567.24972 219.5
[M-H]- 543.25322 212.5
[M+NH4]+ 562.29432 220.2
[M+K]+ 583.22366 222.9
[M+H-H2O]+ 527.25776 205.4
[M+HCOO]- 589.25870 222.0
[M+CH3COO]- 603.27435 226.1
[M+Na-2H]- 565.23517 241.0
[M]+ 544.25995 232.6
[M]- 544.26105 232.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.