CID 483210

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

Structural Information

Molecular Formula
C23H36N6O8S
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)CCCOC3=CC=CC=C3)O)O)N
InChI
InChI=1S/C23H36N6O8S/c1-3-15(2)20(24)23(32)27-38(33,34)36-14-18-22(31)21(30)17(37-18)11-12-29-26-19(25-28-29)10-7-13-35-16-8-5-4-6-9-16/h4-6,8-9,15,17-18,20-22,30-31H,3,7,10-14,24H2,1-2H3,(H,27,32)/t15-,17-,18+,20-,21-,22+/m0/s1
InChIKey
DYLYYDMCLHQUQK-ONRPHJKZSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-(3-phenoxypropyl)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

556.2315 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.23878 223.6
[M+Na]+ 579.22072 223.9
[M-H]- 555.22422 226.3
[M+NH4]+ 574.26532 222.6
[M+K]+ 595.19466 223.1
[M+H-H2O]+ 539.22876 215.0
[M+HCOO]- 601.22970 230.3
[M+CH3COO]- 615.24535 247.5
[M+Na-2H]- 577.20617 219.1
[M]+ 556.23095 229.1
[M]- 556.23205 229.1
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.