CID 483189

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

Structural Information

Molecular Formula
C20H29N7O9S
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)[N+](=O)[O-])O)O)N
InChI
InChI=1S/C20H29N7O9S/c1-3-11(2)16(21)20(30)24-37(33,34)35-10-15-18(29)17(28)14(36-15)8-9-26-23-19(22-25-26)12-4-6-13(7-5-12)27(31)32/h4-7,11,14-18,28-29H,3,8-10,21H2,1-2H3,(H,24,30)/t11-,14-,15+,16-,17-,18+/m0/s1
InChIKey
MKVFZOGIZANLMS-SZCFVVHGSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-(4-nitrophenyl)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

543.17474 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.18202 214.8
[M+Na]+ 566.16396 214.2
[M-H]- 542.16746 218.4
[M+NH4]+ 561.20856 213.3
[M+K]+ 582.13790 209.5
[M+H-H2O]+ 526.17200 210.8
[M+HCOO]- 588.17294 222.9
[M+CH3COO]- 602.18859 238.4
[M+Na-2H]- 564.14941 235.1
[M]+ 543.17419 215.3
[M]- 543.17529 215.3
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.