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 200.4
[M+Na]+ 427.16619 202.0
[M-H]- 403.16969 203.9
[M+NH4]+ 422.21079 207.1
[M+K]+ 443.14013 202.3
[M+H-H2O]+ 387.17423 188.5
[M+HCOO]- 449.17517 207.6
[M+CH3COO]- 463.19082 228.4
[M+Na-2H]- 425.15164 193.1
[M]+ 404.17642 211.5
[M]- 404.17752 211.5
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.