CID 3045513

60947-83-3

Structural Information

Molecular Formula
C20H24N2O7S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC(CC3=CC=C(C=C3)OC)C(=O)O)C(=O)O)C
InChI
InChI=1S/C20H24N2O7S/c1-20(2)15(19(27)28)22-16(24)14(17(22)30-20)21-13(23)9-11(18(25)26)8-10-4-6-12(29-3)7-5-10/h4-7,11,14-15,17H,8-9H2,1-3H3,(H,21,23)(H,25,26)(H,27,28)/t11?,14-,15+,17-/m1/s1
InChIKey
BYTGXXNFVUSCIU-XDNDCFONSA-N
Compound name
(2S,5R,6R)-6-[[3-carboxy-4-(4-methoxyphenyl)butanoyl]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

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.13771 204.8
[M+Na]+ 459.11965 204.8
[M+NH4]+ 454.16425 204.4
[M+K]+ 475.09359 203.6
[M-H]- 435.12315 199.7
[M+Na-2H]- 457.10510 201.4
[M]+ 436.12988 201.9
[M]- 436.13098 201.9
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.