CID 163789

Antibiotic mt 0703

Structural Information

Molecular Formula
C26H26N7O9S3
SMILES
C1C(=C(N2[C@@H](S1)[C@H](C2=O)NC(=O)C(C3=CSC(=N3)N)NC(=O)C4=CC(=O)C(=CN4O)O)C(=O)O)CSC5=CC=[N+](C=C5)CCO
InChI
InChI=1S/C26H25N7O9S3/c27-26-28-14(11-45-26)18(29-21(37)15-7-16(35)17(36)8-32(15)42)22(38)30-19-23(39)33-20(25(40)41)12(10-44-24(19)33)9-43-13-1-3-31(4-2-13)5-6-34/h1-4,7-8,11,18-19,24,34,42H,5-6,9-10H2,(H5-,27,28,29,30,36,37,38,40,41)/p+1/t18?,19-,24-/m0/s1
InChIKey
NRHJTCQXBIEKIC-GRZKKUKKSA-O
Compound name
(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

676.0954 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.10268 246.5
[M+Na]+ 699.08462 257.4
[M-H]- 675.08812 243.0
[M+NH4]+ 694.12922 251.1
[M+K]+ 715.05856 247.1
[M+H-H2O]+ 659.09266 231.9
[M+HCOO]- 721.09360 252.2
[M+CH3COO]- 735.10925 261.3
[M+Na-2H]- 697.07007 260.1
[M]+ 676.09485 289.7
[M]- 676.09595 289.7
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.