CID 483211

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

Structural Information

Molecular Formula
C24H31N7O10S2
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(S4)[N+](=O)[O-])O)O)N
InChI
InChI=1S/C24H31N7O10S2/c1-3-13(2)20(25)24(34)28-43(37,38)39-12-17-22(33)21(32)16(41-17)10-11-30-27-23(26-29-30)14-4-6-15(7-5-14)40-19-9-8-18(42-19)31(35)36/h4-9,13,16-17,20-22,32-33H,3,10-12,25H2,1-2H3,(H,28,34)/t13-,16-,17+,20-,21-,22+/m0/s1
InChIKey
RMIWDJSJOOHNIK-QDOAERISSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-[4-(5-nitrothiophen-2-yl)oxyphenyl]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

641.1574 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.16468 230.0
[M+Na]+ 664.14662 239.0
[M-H]- 640.15012 230.3
[M+NH4]+ 659.19122 235.2
[M+K]+ 680.12056 236.8
[M+H-H2O]+ 624.15466 216.0
[M+HCOO]- 686.15560 236.6
[M+CH3COO]- 700.17125 251.9
[M+Na-2H]- 662.13207 243.6
[M]+ 641.15685 269.3
[M]- 641.15795 269.3
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.