CID 500458

Schembl99342

Structural Information

Molecular Formula
C17H32N4O4
SMILES
CCCC(CCC)C(C1C(CC(C1O)C(=O)O)N=C(N)N)NC(=O)C
InChI
InChI=1S/C17H32N4O4/c1-4-6-10(7-5-2)14(20-9(3)22)13-12(21-17(18)19)8-11(15(13)23)16(24)25/h10-15,23H,4-8H2,1-3H3,(H,20,22)(H,24,25)(H4,18,19,21)
InChIKey
IIZTWIZWLKRAMW-UHFFFAOYSA-N
Compound name
3-(1-acetamido-2-propylpentyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

356.24237 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.24965 189.7
[M+Na]+ 379.23159 189.5
[M-H]- 355.23509 189.8
[M+NH4]+ 374.27619 201.5
[M+K]+ 395.20553 188.7
[M+H-H2O]+ 339.23963 182.2
[M+HCOO]- 401.24057 206.8
[M+CH3COO]- 415.25622 226.6
[M+Na-2H]- 377.21704 180.9
[M]+ 356.24182 184.6
[M]- 356.24292 184.6
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