CID 3065463

Brn 5666444

Structural Information

Molecular Formula
C21H24N2O5S
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C3(CCCC3)C4=CC=C(C=C4)OC)SC1)C(=O)O
InChI
InChI=1S/C21H24N2O5S/c1-12-11-29-18-15(17(24)23(18)16(12)19(25)26)22-20(27)21(9-3-4-10-21)13-5-7-14(28-2)8-6-13/h5-8,15,18H,3-4,9-11H2,1-2H3,(H,22,27)(H,25,26)/t15-,18-/m1/s1
InChIKey
GTNCOUUEIVFWJX-CRAIPNDOSA-N
Compound name
(6R,7R)-7-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1406 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14788 194.9
[M+Na]+ 439.12982 196.7
[M-H]- 415.13332 201.1
[M+NH4]+ 434.17442 200.7
[M+K]+ 455.10376 196.6
[M+H-H2O]+ 399.13786 181.9
[M+HCOO]- 461.13880 203.4
[M+CH3COO]- 475.15445 225.8
[M+Na-2H]- 437.11527 191.0
[M]+ 416.14005 203.7
[M]- 416.14115 203.7
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.