CID 483205

((2s,3s)-2-amino-3-methyl-pentanoyl)-sulfamic acid, (2r,3s,4r,5s)-3,4-dihydroxy-5-{2-[5-(4-phenyl-piperazin-1-yl)-tetrazol-2-yl]-ethyl}-tetrahydro-furan-2-ylmethyl ester

Structural Information

Molecular Formula
C24H38N8O7S
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)N3CCN(CC3)C4=CC=CC=C4)O)O)N
InChI
InChI=1S/C24H38N8O7S/c1-3-16(2)20(25)23(35)28-40(36,37)38-15-19-22(34)21(33)18(39-19)9-10-32-27-24(26-29-32)31-13-11-30(12-14-31)17-7-5-4-6-8-17/h4-8,16,18-22,33-34H,3,9-15,25H2,1-2H3,(H,28,35)/t16-,18-,19+,20-,21-,22+/m0/s1
InChIKey
CSXWKAMUJPJWIG-BGOZWBLRSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-(4-phenylpiperazin-1-yl)tetrazol-2-yl]ethyl]oxolan-2-yl]methyl N-[(2S,3S)-2-amino-3-methylpentanoyl]sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.2584 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.26568 226.2
[M+Na]+ 605.24762 225.8
[M-H]- 581.25112 229.6
[M+NH4]+ 600.29222 221.5
[M+K]+ 621.22156 224.1
[M+H-H2O]+ 565.25566 217.3
[M+HCOO]- 627.25660 227.4
[M+CH3COO]- 641.27225 252.8
[M+Na-2H]- 603.23307 220.3
[M]+ 582.25785 226.0
[M]- 582.25895 226.0
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.