CID 483209

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

Structural Information

Molecular Formula
C18H27N7O10S
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(O3)[N+](=O)[O-])O)O)N
InChI
InChI=1S/C18H27N7O10S/c1-3-9(2)14(19)18(28)22-36(31,32)33-8-12-16(27)15(26)10(34-12)6-7-24-21-17(20-23-24)11-4-5-13(35-11)25(29)30/h4-5,9-10,12,14-16,26-27H,3,6-8,19H2,1-2H3,(H,22,28)/t9-,10-,12+,14-,15-,16+/m0/s1
InChIKey
FNYKHSZPVIHOJO-YTCJQHARSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-(5-nitrofuran-2-yl)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

533.154 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.16128 218.2
[M+Na]+ 556.14322 222.7
[M-H]- 532.14672 216.1
[M+NH4]+ 551.18782 221.3
[M+K]+ 572.11716 224.6
[M+H-H2O]+ 516.15126 210.2
[M+HCOO]- 578.15220 223.1
[M+CH3COO]- 592.16785 235.2
[M+Na-2H]- 554.12867 230.8
[M]+ 533.15345 247.9
[M]- 533.15455 247.9
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.