CID 60191359

(6s,7s,8r)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one

Structural Information

Molecular Formula
C22H28N2O3
SMILES
CCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C
InChI
InChI=1S/C22H28N2O3/c1-4-20(26)23-12-18-22(19(14-25)24(18)21(27)13-23)17-10-8-16(9-11-17)7-5-6-15(2)3/h8-11,15,18-19,22,25H,4,6,12-14H2,1-3H3/t18-,19+,22+/m1/s1
InChIKey
JEIGSWUEAJXIOX-DXIQSLLYSA-N
Compound name
(6S,7S,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.21 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.217276 186.6
[M+Na]+ 391.199218 192.2
[M-H]- 367.202724 186.6
[M+NH4]+ 386.243823 189.6
[M+K]+ 407.173158 189.6
[M+H-H2O]+ 351.207260 167.4
[M+HCOO]- 413.208201 192.2
[M+CH3COO]- 427.223851 224.5
[M+Na-2H]- 389.184666 182.1
[M]+ 368.20945142 187.9
[M]- 368.21054858 187.9
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.