CID 483185

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

Structural Information

Molecular Formula
C28H34N6O7S
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#CC4=CC=CC=C4)O)O)N
InChI
InChI=1S/C28H34N6O7S/c1-3-18(2)24(29)28(37)32-42(38,39)40-17-23-26(36)25(35)22(41-23)15-16-34-31-27(30-33-34)21-13-11-20(12-14-21)10-9-19-7-5-4-6-8-19/h4-8,11-14,18,22-26,35-36H,3,15-17,29H2,1-2H3,(H,32,37)/t18-,22-,23+,24-,25-,26+/m0/s1
InChIKey
GQBQHMTWJOMDSM-GJTXPTMCSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-[4-(2-phenylethynyl)phenyl]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

598.22095 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.22823 239.7
[M+Na]+ 621.21017 242.4
[M-H]- 597.21367 241.4
[M+NH4]+ 616.25477 235.9
[M+K]+ 637.18411 238.7
[M+H-H2O]+ 581.21821 223.5
[M+HCOO]- 643.21915 240.5
[M+CH3COO]- 657.23480 254.7
[M+Na-2H]- 619.19562 232.0
[M]+ 598.22040 235.8
[M]- 598.22150 235.8
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.