CID 483193

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

Structural Information

Molecular Formula
C27H36N6O9S
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)OC)O)O)N
InChI
InChI=1S/C27H36N6O9S/c1-4-16(2)23(28)27(36)31-43(37,38)40-15-22-25(35)24(34)21(42-22)13-14-33-30-26(29-32-33)17-5-7-19(8-6-17)41-20-11-9-18(39-3)10-12-20/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
BGHAZQAGXUZTOF-YFZYMHOBSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-[4-(4-methoxyphenoxy)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

620.22644 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.23372 235.5
[M+Na]+ 643.21566 236.1
[M-H]- 619.21916 242.1
[M+NH4]+ 638.26026 231.7
[M+K]+ 659.18960 235.8
[M+H-H2O]+ 603.22370 226.7
[M+HCOO]- 665.22464 242.3
[M+CH3COO]- 679.24029 260.4
[M+Na-2H]- 641.20111 231.2
[M]+ 620.22589 242.1
[M]- 620.22699 242.1
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.