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]+ 437.137706 202.5
[M+Na]+ 459.119648 202.8
[M-H]- 435.123154 204.4
[M+NH4]+ 454.164253 206.5
[M+K]+ 475.093588 204.4
[M+H-H2O]+ 419.127690 190.5
[M+HCOO]- 481.128631 209.1
[M+CH3COO]- 495.144281 229.4
[M+Na-2H]- 457.105096 196.4
[M]+ 436.12988142 214.8
[M]- 436.13097858 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.