CID 483188

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, methyl ester

Structural Information

Molecular Formula
C22H32N6O9S
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)OC)O)O)N
InChI
InChI=1S/C22H32N6O9S/c1-4-12(2)17(23)21(31)26-38(33,34)36-11-16-19(30)18(29)15(37-16)9-10-28-25-20(24-27-28)13-5-7-14(8-6-13)22(32)35-3/h5-8,12,15-19,29-30H,4,9-11,23H2,1-3H3,(H,26,31)/t12-,15-,16+,17-,18-,19+/m0/s1
InChIKey
OSDJERDSEJPTOV-IMFBFSOBSA-N
Compound name
methyl 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

556.1951 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.20238 222.3
[M+Na]+ 579.18432 223.3
[M-H]- 555.18782 225.8
[M+NH4]+ 574.22892 221.4
[M+K]+ 595.15826 223.7
[M+H-H2O]+ 539.19236 214.6
[M+HCOO]- 601.19330 228.7
[M+CH3COO]- 615.20895 248.4
[M+Na-2H]- 577.16977 217.3
[M]+ 556.19455 228.0
[M]- 556.19565 228.0
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.