CID 382302

Sakacin a

Structural Information

Molecular Formula
C12H24N4O4
SMILES
CC(NC(=O)C(CC(=O)O)N)NC(=O)N(C)C(C)(C)C
InChI
InChI=1S/C12H24N4O4/c1-7(14-10(19)8(13)6-9(17)18)15-11(20)16(5)12(2,3)4/h7-8H,6,13H2,1-5H3,(H,14,19)(H,15,20)(H,17,18)
InChIKey
ACQJWVPNGVNRCD-UHFFFAOYSA-N
Compound name
3-amino-4-[1-[[tert-butyl(methyl)carbamoyl]amino]ethylamino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

300
Patents

288.17975 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.18703 169.8
[M+Na]+ 311.16897 171.0
[M-H]- 287.17247 169.1
[M+NH4]+ 306.21357 183.4
[M+K]+ 327.14291 173.4
[M+H-H2O]+ 271.17701 163.1
[M+HCOO]- 333.17795 189.1
[M+CH3COO]- 347.19360 213.8
[M+Na-2H]- 309.15442 167.3
[M]+ 288.17920 167.8
[M]- 288.18030 167.8
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