CID 133403

Ddddb

Structural Information

Molecular Formula
C12H22N4O6
SMILES
COC(=N)CCNC(=O)C(C(C(=O)NCCC(=N)OC)O)O
InChI
InChI=1S/C12H22N4O6/c1-21-7(13)3-5-15-11(19)9(17)10(18)12(20)16-6-4-8(14)22-2/h9-10,13-14,17-18H,3-6H2,1-2H3,(H,15,19)(H,16,20)
InChIKey
RWIDPXJFWGFFJJ-UHFFFAOYSA-N
Compound name
methyl 3-[[2,3-dihydroxy-4-[(3-imino-3-methoxypropyl)amino]-4-oxobutanoyl]amino]propanimidate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

27
Patents

318.15393 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.16121 174.0
[M+Na]+ 341.14315 173.8
[M-H]- 317.14665 170.5
[M+NH4]+ 336.18775 195.2
[M+K]+ 357.11709 175.0
[M+H-H2O]+ 301.15119 166.1
[M+HCOO]- 363.15213 192.9
[M+CH3COO]- 377.16778 213.5
[M+Na-2H]- 339.12860 170.8
[M]+ 318.15338 171.7
[M]- 318.15448 171.7
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