CID 133358

Centa

Structural Information

Molecular Formula
C21H17N3O8S3
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)CSC4=CC(=C(C=C4)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C21H17N3O8S3/c25-15(7-11-2-1-5-33-11)22-16-18(26)23-17(21(29)30)10(9-35-19(16)23)8-34-12-3-4-14(24(31)32)13(6-12)20(27)28/h1-6,16,19H,7-9H2,(H,22,25)(H,27,28)(H,29,30)/t16-,19-/m1/s1
InChIKey
PFVWVVUSAORMBB-VQIMIIECSA-N
Compound name
(6R,7R)-3-[(3-carboxy-4-nitrophenyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

272
Patents

535.01776 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.02504 204.1
[M+Na]+ 558.00698 205.2
[M+NH4]+ 553.05158 203.3
[M+K]+ 573.98092 204.6
[M-H]- 534.01048 202.9
[M+Na-2H]- 555.99243 203.2
[M]+ 535.01721 203.2
[M]- 535.01831 203.2
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