CID 483206

((2s,3s)-2-amino-3-methyl-pentanoyl)-sulfamic acid, (2r,3s,4r,5s)-5-[2-(5-[2,2']bipyridinyl-5-yl-tetrazol-2-yl)-ethyl]-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl ester

Structural Information

Molecular Formula
C24H32N8O7S
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=CN=C(C=C3)C4=CC=CC=N4)O)O)N
InChI
InChI=1S/C24H32N8O7S/c1-3-14(2)20(25)24(35)30-40(36,37)38-13-19-22(34)21(33)18(39-19)9-11-32-29-23(28-31-32)15-7-8-17(27-12-15)16-6-4-5-10-26-16/h4-8,10,12,14,18-22,33-34H,3,9,11,13,25H2,1-2H3,(H,30,35)/t14-,18-,19+,20-,21-,22+/m0/s1
InChIKey
XJPUPTQZWFLPLQ-XSUFNGNPSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-(6-pyridin-2-ylpyridin-3-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

576.2115 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.21878 225.0
[M+Na]+ 599.20072 227.3
[M-H]- 575.20422 229.9
[M+NH4]+ 594.24532 220.7
[M+K]+ 615.17466 224.9
[M+H-H2O]+ 559.20876 215.9
[M+HCOO]- 621.20970 230.2
[M+CH3COO]- 635.22535 251.4
[M+Na-2H]- 597.18617 221.3
[M]+ 576.21095 228.4
[M]- 576.21205 228.4
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.