CID 12882026

56610-72-1

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

78
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 213.6
[M+Na]+ 547.11929 217.5
[M-H]- 523.12279 218.3
[M+NH4]+ 542.16389 210.6
[M+K]+ 563.09323 214.9
[M+H-H2O]+ 507.12733 197.4
[M+HCOO]- 569.12827 216.2
[M+CH3COO]- 583.14392 217.9
[M+Na-2H]- 545.10474 211.4
[M]+ 524.12952 225.7
[M]- 524.13062 225.7
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.