CID 483196

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

Structural Information

Molecular Formula
C32H38N6O9S
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)OC4=CC=C(C=C4)OC5=CC=CC=C5)O)O)N
InChI
InChI=1S/C32H38N6O9S/c1-3-20(2)28(33)32(41)36-48(42,43)44-19-27-30(40)29(39)26(47-27)17-18-38-35-31(34-37-38)21-9-11-23(12-10-21)46-25-15-13-24(14-16-25)45-22-7-5-4-6-8-22/h4-16,20,26-30,39-40H,3,17-19,33H2,1-2H3,(H,36,41)/t20-,26-,27+,28-,29-,30+/m0/s1
InChIKey
FEBBRJOKQPIEBY-VAGMGPKLSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-[4-(4-phenoxyphenoxy)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

682.2421 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.24938 245.2
[M+Na]+ 705.23132 244.4
[M-H]- 681.23482 254.5
[M+NH4]+ 700.27592 238.2
[M+K]+ 721.20526 243.8
[M+H-H2O]+ 665.23936 235.3
[M+HCOO]- 727.24030 251.5
[M+CH3COO]- 741.25595 270.5
[M+Na-2H]- 703.21677 251.6
[M]+ 682.24155 250.7
[M]- 682.24265 250.7
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.