CID 5287596

Rwj-56423

Structural Information

Molecular Formula
C20H26N6O4S
SMILES
CC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C2=NC3=CC=CC=C3S2)O
InChI
InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15+/m1/s1
InChIKey
VXDAVYUFYPFGDX-SNPRPXQTSA-N
Compound name
(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

27
Patents

446.1736 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.18088 200.5
[M+Na]+ 469.16282 202.7
[M+NH4]+ 464.20742 202.8
[M+K]+ 485.13676 203.7
[M-H]- 445.16632 200.7
[M+Na-2H]- 467.14827 200.7
[M]+ 446.17305 200.2
[M]- 446.17415 200.2
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