CID 24855866

1017574-88-7

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+/m1/s1
InChIKey
AWYIBQKIKNJPFA-BBBLOLIVSA-N
Compound name
(1S,5R)-2-[[(4R)-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

3
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.