CID 3067214

Antibiotic pa-1329-e1

Structural Information

Molecular Formula
C15H23N7O5
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNCCCC(C(=O)O)N)O)O)N
InChI
InChI=1S/C15H23N7O5/c16-7(15(25)26)2-1-3-18-4-8-10(23)11(24)14(27-8)22-6-21-9-12(17)19-5-20-13(9)22/h5-8,10-11,14,18,23-24H,1-4,16H2,(H,25,26)(H2,17,19,20)/t7?,8-,10-,11-,14-/m1/s1
InChIKey
JMMJTXDZHSZYCK-HVMNINKTSA-N
Compound name
2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.17606 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.18334 184.5
[M+Na]+ 404.16528 189.6
[M-H]- 380.16878 184.6
[M+NH4]+ 399.20988 190.8
[M+K]+ 420.13922 187.3
[M+H-H2O]+ 364.17332 175.7
[M+HCOO]- 426.17426 198.7
[M+CH3COO]- 440.18991 221.1
[M+Na-2H]- 402.15073 183.2
[M]+ 381.17551 183.5
[M]- 381.17661 183.5
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.