CID 3046217

Brn 5393918

Structural Information

Molecular Formula
C20H24N2O5S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3CCC(O3)CC4=CC=CC=C4)C(=O)O)C
InChI
InChI=1S/C20H24N2O5S/c1-20(2)15(19(25)26)22-17(24)14(18(22)28-20)21-16(23)13-9-8-12(27-13)10-11-6-4-3-5-7-11/h3-7,12-15,18H,8-10H2,1-2H3,(H,21,23)(H,25,26)/t12?,13?,14-,15+,18-/m1/s1
InChIKey
OYGSSVZPGFVMGY-UPYBYFBQSA-N
Compound name
(2S,5R,6R)-6-[(5-benzyloxolane-2-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1406 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14788 190.9
[M+Na]+ 427.12982 193.0
[M-H]- 403.13332 198.6
[M+NH4]+ 422.17442 198.1
[M+K]+ 443.10376 194.2
[M+H-H2O]+ 387.13786 180.3
[M+HCOO]- 449.13880 199.9
[M+CH3COO]- 463.15445 223.1
[M+Na-2H]- 425.11527 185.8
[M]+ 404.14005 200.9
[M]- 404.14115 200.9
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.