CID 483204

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

Structural Information

Molecular Formula
C26H32F2N6O7S
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)C4=CC(=C(C=C4)F)F)O)O)N
InChI
InChI=1S/C26H32F2N6O7S/c1-3-14(2)22(29)26(37)32-42(38,39)40-13-21-24(36)23(35)20(41-21)10-11-34-31-25(30-33-34)16-6-4-15(5-7-16)17-8-9-18(27)19(28)12-17/h4-9,12,14,20-24,35-36H,3,10-11,13,29H2,1-2H3,(H,32,37)/t14-,20-,21+,22-,23-,24+/m0/s1
InChIKey
PUHBLVNOPMQUEM-PSZMTHNKSA-N
Compound name
[(2R,3S,4R,5S)-5-[2-[5-[4-(3,4-difluorophenyl)phenyl]tetrazol-2-yl]ethyl]-3,4-dihydroxyoxolan-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

610.20215 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.20943 235.0
[M+Na]+ 633.19137 238.0
[M-H]- 609.19487 239.5
[M+NH4]+ 628.23597 232.2
[M+K]+ 649.16531 235.0
[M+H-H2O]+ 593.19941 224.9
[M+HCOO]- 655.20035 239.7
[M+CH3COO]- 669.21600 259.4
[M+Na-2H]- 631.17682 228.1
[M]+ 610.20160 237.5
[M]- 610.20270 237.5
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.