CID 3075689

Ibucillin sodium

Structural Information

Molecular Formula
C21H28N2O4S
SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O
InChI
InChI=1S/C21H28N2O4S/c1-11(2)10-13-6-8-14(9-7-13)12(3)17(24)22-15-18(25)23-16(20(26)27)21(4,5)28-19(15)23/h6-9,11-12,15-16,19H,10H2,1-5H3,(H,22,24)(H,26,27)/t12?,15-,16+,19-/m1/s1
InChIKey
QJYNYDRCNYIGHT-NBZMYEQFSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-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

1
Patents

404.17697 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.18425 199.7
[M+Na]+ 427.16619 201.6
[M+NH4]+ 422.21079 201.6
[M+K]+ 443.14013 198.3
[M-H]- 403.16969 196.8
[M+Na-2H]- 425.15164 198.0
[M]+ 404.17642 198.1
[M]- 404.17752 198.1
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.