CID 3002946

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

Structural Information

Molecular Formula
C25H32N6O9S
SMILES
C[C@@H]([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=CC=C4)O)O)N)OC
InChI
InChI=1S/C25H32N6O9S/c1-15(37-2)21(26)25(34)29-41(35,36)38-14-20-23(33)22(32)19(40-20)12-13-31-28-24(27-30-31)16-8-10-18(11-9-16)39-17-6-4-3-5-7-17/h3-11,15,19-23,32-33H,12-14,26H2,1-2H3,(H,29,34)/t15-,19-,20+,21-,22-,23+/m0/s1
InChIKey
NEHOGXVCOZXTBY-NOELHSSWSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-(4-phenoxyphenyl)tetrazol-2-yl]ethyl]oxolan-2-yl]methyl N-[(2S,3S)-2-amino-3-methoxybutanoyl]sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.1951 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.20238 226.4
[M+Na]+ 615.18432 227.1
[M-H]- 591.18782 232.9
[M+NH4]+ 610.22892 223.5
[M+K]+ 631.15826 227.1
[M+H-H2O]+ 575.19236 217.5
[M+HCOO]- 637.19330 233.9
[M+CH3COO]- 651.20895 253.6
[M+Na-2H]- 613.16977 223.5
[M]+ 592.19455 231.9
[M]- 592.19565 231.9
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.