CID 53470825

70035-75-5

Structural Information

Molecular Formula
C26H25BrN6O5S2
SMILES
CC(C1=C(N2[C@@H]([C@@](C2=O)(NC(=O)CBr)OC)SC1)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)SC5=NNN=N5
InChI
InChI=1S/C26H25BrN6O5S2/c1-15(40-25-29-31-32-30-25)18-14-39-24-26(37-2,28-19(34)13-27)23(36)33(24)20(18)22(35)38-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,21,24H,13-14H2,1-2H3,(H,28,34)(H,29,30,31,32)/t15?,24-,26+/m1/s1
InChIKey
HZPUFYPKSBSUHG-DAEQWJJKSA-N
Compound name
benzhydryl (6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.05115 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.05843 202.2
[M+Na]+ 667.04037 205.3
[M-H]- 643.04387 207.9
[M+NH4]+ 662.08497 198.7
[M+K]+ 683.01431 197.7
[M+H-H2O]+ 627.04841 194.7
[M+HCOO]- 689.04935 201.6
[M+CH3COO]- 703.06500 207.4
[M+Na-2H]- 665.02582 203.7
[M]+ 644.05060 230.4
[M]- 644.05170 230.4
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.