CID 112090

10209-09-3

Structural Information

Molecular Formula
C29H28N2O6S
SMILES
CC1([C@@H](N2[C@H](S1=O)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)C
InChI
InChI=1S/C29H28N2O6S/c1-29(2)25(28(34)37-24(19-12-6-3-7-13-19)20-14-8-4-9-15-20)31-26(33)23(27(31)38(29)35)30-22(32)18-36-21-16-10-5-11-17-21/h3-17,23-25,27H,18H2,1-2H3,(H,30,32)/t23-,25+,27-,38?/m1/s1
InChIKey
LCRVLXSXMGVJHV-KWNWCNBBSA-N
Compound name
benzhydryl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

532.1668 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.17408 221.7
[M+Na]+ 555.15602 227.8
[M+NH4]+ 550.20062 223.8
[M+K]+ 571.12996 222.1
[M-H]- 531.15952 223.9
[M+Na-2H]- 553.14147 226.5
[M]+ 532.16625 222.3
[M]- 532.16735 222.3
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

patents stripe