CID 12882026

7-mac

Structural Information

Molecular Formula
C24H24N6O4S2
SMILES
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(N)OC)SC2)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C24H24N6O4S2/c1-29-23(26-27-28-29)36-14-17-13-35-22-24(25,33-2)21(32)30(22)18(17)20(31)34-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19,22H,13-14,25H2,1-2H3/t22-,24+/m1/s1
InChIKey
QGXKMJVEULWQSB-VWNXMTODSA-N
Compound name
benzhydryl (6R,7S)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

524.13007 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.13735 206.7
[M+Na]+ 547.11929 213.8
[M+NH4]+ 542.16389 208.5
[M+K]+ 563.09323 207.5
[M-H]- 523.12279 207.8
[M+Na-2H]- 545.10474 212.0
[M]+ 524.12952 207.6
[M]- 524.13062 207.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe