CID 24763066

Chembl598776

Structural Information

Molecular Formula
C12H20N4O5S
SMILES
C1C[C@@H](CCNC1)NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O
InChI
InChI=1S/C12H20N4O5S/c17-11-10-9(16(11)22(19,20)21)4-7-15(10)12(18)14-8-2-1-5-13-6-3-8/h8-10,13H,1-7H2,(H,14,18)(H,19,20,21)/t8-,9+,10-/m0/s1
InChIKey
AWYIBQKIKNJPFA-AEJSXWLSSA-N
Compound name
(1S,5R)-2-[[(4S)-azepan-4-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

332.11545 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12273 174.9
[M+Na]+ 355.10467 174.7
[M-H]- 331.10817 175.5
[M+NH4]+ 350.14927 178.4
[M+K]+ 371.07861 178.6
[M+H-H2O]+ 315.11271 161.4
[M+HCOO]- 377.11365 179.2
[M+CH3COO]- 391.12930 204.4
[M+Na-2H]- 353.09012 172.3
[M]+ 332.11490 175.4
[M]- 332.11600 175.4
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