CID 11118411

Negamycin

Structural Information

Molecular Formula
C9H20N4O4
SMILES
CN(CC(=O)O)NC(=O)C[C@@H](C[C@H](CN)O)N
InChI
InChI=1S/C9H20N4O4/c1-13(5-9(16)17)12-8(15)3-6(11)2-7(14)4-10/h6-7,14H,2-5,10-11H2,1H3,(H,12,15)(H,16,17)/t6-,7-/m1/s1
InChIKey
IKHFJPZQZVMLRH-RNFRBKRXSA-N
Compound name
2-[[[(3R,5R)-3,6-diamino-5-hydroxyhexanoyl]amino]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

627
Patents

248.14845 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.15573 158.4
[M+Na]+ 271.13767 159.7
[M-H]- 247.14117 155.8
[M+NH4]+ 266.18227 172.4
[M+K]+ 287.11161 161.0
[M+H-H2O]+ 231.14571 151.0
[M+HCOO]- 293.14665 178.8
[M+CH3COO]- 307.16230 203.8
[M+Na-2H]- 269.12312 155.9
[M]+ 248.14790 154.4
[M]- 248.14900 154.4
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