CID 3044493

Prumycin dihydrochloride

Structural Information

Molecular Formula
C8H17N3O4
SMILES
C[C@H](C(=O)N[C@@H](CO)[C@@H]([C@H](C=O)N)O)N
InChI
InChI=1S/C8H17N3O4/c1-4(9)8(15)11-6(3-13)7(14)5(10)2-12/h2,4-7,13-14H,3,9-10H2,1H3,(H,11,15)/t4-,5+,6+,7-/m1/s1
InChIKey
KBSVAZCLQHOLKP-JRTVQGFMSA-N
Compound name
(2R)-2-amino-N-[(2S,3R,4R)-4-amino-1,3-dihydroxy-5-oxopentan-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

219.1219 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.12918 151.6
[M+Na]+ 242.11112 153.8
[M-H]- 218.11462 147.7
[M+NH4]+ 237.15572 166.4
[M+K]+ 258.08506 154.2
[M+H-H2O]+ 202.11916 145.1
[M+HCOO]- 264.12010 169.7
[M+CH3COO]- 278.13575 193.1
[M+Na-2H]- 240.09657 148.6
[M]+ 219.12135 146.1
[M]- 219.12245 146.1
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