CID 483200

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

Structural Information

Molecular Formula
C27H36N6O7S
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)O)O)N
InChI
InChI=1S/C27H36N6O7S/c1-4-16(2)23(28)27(36)31-41(37,38)39-15-22-25(35)24(34)21(40-22)13-14-33-30-26(29-32-33)19-11-9-18(10-12-19)20-8-6-5-7-17(20)3/h5-12,16,21-25,34-35H,4,13-15,28H2,1-3H3,(H,31,36)/t16-,21-,22+,23-,24-,25+/m0/s1
InChIKey
IYERATNBCYJFHC-YFZYMHOBSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-[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

588.23663 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.24391 233.8
[M+Na]+ 611.22585 235.5
[M-H]- 587.22935 240.4
[M+NH4]+ 606.27045 231.7
[M+K]+ 627.19979 233.3
[M+H-H2O]+ 571.23389 225.1
[M+HCOO]- 633.23483 240.3
[M+CH3COO]- 647.25048 255.9
[M+Na-2H]- 609.21130 228.1
[M]+ 588.23608 237.9
[M]- 588.23718 237.9
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.