CID 3045609

60975-30-6

Structural Information

Molecular Formula
C20H24N2O7S
SMILES
CCOC1=CC=C(C=C1)C(CC(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O)C(=O)O
InChI
InChI=1S/C20H24N2O7S/c1-4-29-11-7-5-10(6-8-11)12(18(25)26)9-13(23)21-14-16(24)22-15(19(27)28)20(2,3)30-17(14)22/h5-8,12,14-15,17H,4,9H2,1-3H3,(H,21,23)(H,25,26)(H,27,28)/t12?,14-,15+,17-/m1/s1
InChIKey
NWQNPTYLFZHSCR-YYDPCCRISA-N
Compound name
(2S,5R,6R)-6-[[3-carboxy-3-(4-ethoxyphenyl)propanoyl]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

436.13043 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.13771 202.5
[M+Na]+ 459.11965 202.8
[M-H]- 435.12315 204.4
[M+NH4]+ 454.16425 206.5
[M+K]+ 475.09359 204.4
[M+H-H2O]+ 419.12769 190.5
[M+HCOO]- 481.12863 209.1
[M+CH3COO]- 495.14428 229.4
[M+Na-2H]- 457.10510 196.4
[M]+ 436.12988 214.8
[M]- 436.13098 214.8
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.