CID 3045511

60947-81-1

Structural Information

Molecular Formula
C22H28N2O7S
SMILES
CCCCOC1=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/C22H28N2O7S/c1-4-5-10-31-13-8-6-12(7-9-13)14(20(27)28)11-15(25)23-16-18(26)24-17(21(29)30)22(2,3)32-19(16)24/h6-9,14,16-17,19H,4-5,10-11H2,1-3H3,(H,23,25)(H,27,28)(H,29,30)/t14?,16-,17+,19-/m1/s1
InChIKey
ZVPKREAAMROCFV-KTWXZFIHSA-N
Compound name
(2S,5R,6R)-6-[[3-(4-butoxyphenyl)-3-carboxypropanoyl]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

464.1617 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.16898 212.9
[M+Na]+ 487.15092 212.5
[M+NH4]+ 482.19552 212.2
[M+K]+ 503.12486 210.9
[M-H]- 463.15442 207.7
[M+Na-2H]- 485.13637 209.1
[M]+ 464.16115 210.0
[M]- 464.16225 210.0
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.