CID 483203

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

Structural Information

Molecular Formula
C28H38N6O7S
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=CC=C4C)C)O)O)N
InChI
InChI=1S/C28H38N6O7S/c1-5-16(2)24(29)28(37)32-42(38,39)40-15-23-26(36)25(35)22(41-23)12-13-34-31-27(30-33-34)19-10-11-21(18(4)14-19)20-9-7-6-8-17(20)3/h6-11,14,16,22-26,35-36H,5,12-13,15,29H2,1-4H3,(H,32,37)/t16-,22-,23+,24-,25-,26+/m0/s1
InChIKey
HMURYTUOPDVHES-GAFCENJLSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-[3-methyl-4-(2-methylphenyl)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

602.25226 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.25954 239.1
[M+Na]+ 625.24148 241.1
[M-H]- 601.24498 245.9
[M+NH4]+ 620.28608 236.7
[M+K]+ 641.21542 238.7
[M+H-H2O]+ 585.24952 230.5
[M+HCOO]- 647.25046 245.1
[M+CH3COO]- 661.26611 260.1
[M+Na-2H]- 623.22693 232.2
[M]+ 602.25171 243.9
[M]- 602.25281 243.9
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.