CID 490519

Bcx-1827

Structural Information

Molecular Formula
C15H28N4O3
SMILES
CCC(CC)[C@@H]([C@@H]1C[C@H](C[C@H]1N=C(N)N)C(=O)O)NC(=O)C
InChI
InChI=1S/C15H28N4O3/c1-4-9(5-2)13(18-8(3)20)11-6-10(14(21)22)7-12(11)19-15(16)17/h9-13H,4-7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t10-,11-,12-,13+/m1/s1
InChIKey
FOCBRFMNUQOMCY-LPWJVIDDSA-N
Compound name
(1R,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

38
Patents

312.21616 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.22344 179.0
[M+Na]+ 335.20538 179.4
[M-H]- 311.20888 180.5
[M+NH4]+ 330.24998 193.1
[M+K]+ 351.17932 179.0
[M+H-H2O]+ 295.21342 171.4
[M+HCOO]- 357.21436 198.2
[M+CH3COO]- 371.23001 219.1
[M+Na-2H]- 333.19083 172.0
[M]+ 312.21561 173.2
[M]- 312.21671 173.2
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