CID 490515

Chembl118070

Structural Information

Molecular Formula
C10H18N4O3
SMILES
CC(=O)NC[C@H]1C[C@H](C[C@@H]1N=C(N)N)C(=O)O
InChI
InChI=1S/C10H18N4O3/c1-5(15)13-4-7-2-6(9(16)17)3-8(7)14-10(11)12/h6-8H,2-4H2,1H3,(H,13,15)(H,16,17)(H4,11,12,14)/t6-,7-,8+/m1/s1
InChIKey
MNHLEPGNZSLMIO-PRJMDXOYSA-N
Compound name
(1R,3R,4S)-3-(acetamidomethyl)-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

242.1379 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.14518 155.1
[M+Na]+ 265.12712 158.1
[M-H]- 241.13062 157.3
[M+NH4]+ 260.17172 172.1
[M+K]+ 281.10106 157.4
[M+H-H2O]+ 225.13516 147.9
[M+HCOO]- 287.13610 177.9
[M+CH3COO]- 301.15175 202.1
[M+Na-2H]- 263.11257 153.0
[M]+ 242.13735 148.8
[M]- 242.13845 148.8
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