CID 483192

4-{4-[2-(2-{(2s,3r,4s,5r)-5-[((2s,3s)-2-amino-3-methyl-pentanoyl)sulfamoyloxymethyl]-3,4-dihydroxy-tetrahydro-furan-2-yl}-ethyl)-2h-tetrazol-5-yl]-phenoxy}-benzoic acid, benzyl ester

Structural Information

Molecular Formula
C34H40N6O10S
SMILES
CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)CCN2N=C(N=N2)C3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)OCC5=CC=CC=C5)O)O)N
InChI
InChI=1S/C34H40N6O10S/c1-3-21(2)29(35)33(43)38-51(45,46)48-20-28-31(42)30(41)27(50-28)17-18-40-37-32(36-39-40)23-9-13-25(14-10-23)49-26-15-11-24(12-16-26)34(44)47-19-22-7-5-4-6-8-22/h4-16,21,27-31,41-42H,3,17-20,35H2,1-2H3,(H,38,43)/t21-,27-,28+,29-,30-,31+/m0/s1
InChIKey
MWLXMAVSQIXBIV-ZQRGEJFJSA-N
Compound name
benzyl 4-[4-[2-[2-[(2S,3R,4S,5R)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]ethyl]tetrazol-5-yl]phenoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.2527 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.25998 249.1
[M+Na]+ 747.24192 256.8
[M-H]- 723.24542 247.0
[M+NH4]+ 742.28652 251.9
[M+K]+ 763.21586 248.9
[M+H-H2O]+ 707.24996 229.8
[M+HCOO]- 769.25090 253.1
[M+CH3COO]- 783.26655 277.9
[M+Na-2H]- 745.22737 257.2
[M]+ 724.25215 275.9
[M]- 724.25325 275.9
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.