CID 483208

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

Structural Information

Molecular Formula
C27H36N6O8S
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)CC3=CC=C(C=C3)OC4=CC=CC=C4)O)O)N
InChI
InChI=1S/C27H36N6O8S/c1-3-17(2)24(28)27(36)31-42(37,38)39-16-22-26(35)25(34)21(41-22)13-14-33-30-23(29-32-33)15-18-9-11-20(12-10-18)40-19-7-5-4-6-8-19/h4-12,17,21-22,24-26,34-35H,3,13-16,28H2,1-2H3,(H,31,36)/t17-,21-,22+,24-,25-,26+/m0/s1
InChIKey
ZTUNESQXNPOBAT-ULWHLVFWSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-[(4-phenoxyphenyl)methyl]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

604.2315 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.23878 233.0
[M+Na]+ 627.22072 233.4
[M-H]- 603.22422 239.2
[M+NH4]+ 622.26532 229.8
[M+K]+ 643.19466 232.1
[M+H-H2O]+ 587.22876 223.9
[M+HCOO]- 649.22970 239.7
[M+CH3COO]- 663.24535 256.7
[M+Na-2H]- 625.20617 228.7
[M]+ 604.23095 237.9
[M]- 604.23205 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.