CID 483194

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

Structural Information

Molecular Formula
C26H35N7O8S
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)N)O)O)N
InChI
InChI=1S/C26H35N7O8S/c1-3-15(2)22(28)26(36)31-42(37,38)39-14-21-24(35)23(34)20(41-21)12-13-33-30-25(29-32-33)16-4-8-18(9-5-16)40-19-10-6-17(27)7-11-19/h4-11,15,20-24,34-35H,3,12-14,27-28H2,1-2H3,(H,31,36)/t15-,20-,21+,22-,23-,24+/m0/s1
InChIKey
UGKSHSPLXQEOKN-AOOXSFSKSA-N
Compound name
[(2R,3S,4R,5S)-5-[2-[5-[4-(4-aminophenoxy)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

605.2268 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.23408 231.9
[M+Na]+ 628.21602 232.4
[M-H]- 604.21952 238.2
[M+NH4]+ 623.26062 228.4
[M+K]+ 644.18996 231.4
[M+H-H2O]+ 588.22406 223.0
[M+HCOO]- 650.22500 239.3
[M+CH3COO]- 664.24065 260.8
[M+Na-2H]- 626.20147 244.9
[M]+ 605.22625 235.4
[M]- 605.22735 235.4
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.