CID 483187

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]-benzoic acid, benzyl ester

Structural Information

Molecular Formula
C28H36N6O9S
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)C(=O)OCC4=CC=CC=C4)O)O)N
InChI
InChI=1S/C28H36N6O9S/c1-3-17(2)23(29)27(37)32-44(39,40)42-16-22-25(36)24(35)21(43-22)13-14-34-31-26(30-33-34)19-9-11-20(12-10-19)28(38)41-15-18-7-5-4-6-8-18/h4-12,17,21-25,35-36H,3,13-16,29H2,1-2H3,(H,32,37)/t17-,21-,22+,23-,24-,25+/m0/s1
InChIKey
WDNAOSAZRRELAI-ZYTPABIZSA-N
Compound name
benzyl 4-[2-[2-[(2S,3R,4S,5R)-5-[[(2S,3S)-2-amino-3-methylpentanoyl]sulfamoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]ethyl]tetrazol-5-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.22644 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.23372 237.6
[M+Na]+ 655.21566 236.9
[M-H]- 631.21916 243.8
[M+NH4]+ 650.26026 233.0
[M+K]+ 671.18960 236.7
[M+H-H2O]+ 615.22370 228.8
[M+HCOO]- 677.22464 243.4
[M+CH3COO]- 691.24029 261.5
[M+Na-2H]- 653.20111 232.8
[M]+ 632.22589 242.8
[M]- 632.22699 242.8
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.