CID 42831

Epi-deoxynegamycin

Structural Information

Molecular Formula
C9H20N4O3
SMILES
CN(CC(=O)O)NC(=O)C[C@H](CCCN)N
InChI
InChI=1S/C9H20N4O3/c1-13(6-9(15)16)12-8(14)5-7(11)3-2-4-10/h7H,2-6,10-11H2,1H3,(H,12,14)(H,15,16)/t7-/m0/s1
InChIKey
GMDVGRCKPKMEFK-ZETCQYMHSA-N
Compound name
2-[[[(3S)-3,6-diaminohexanoyl]amino]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

232.15353 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.16081 155.5
[M+Na]+ 255.14275 157.5
[M-H]- 231.14625 154.2
[M+NH4]+ 250.18735 171.0
[M+K]+ 271.11669 158.4
[M+H-H2O]+ 215.15079 148.1
[M+HCOO]- 277.15173 178.1
[M+CH3COO]- 291.16738 202.7
[M+Na-2H]- 253.12820 154.6
[M]+ 232.15298 152.6
[M]- 232.15408 152.6
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