CID 102090444

Azotomycin

Structural Information

Molecular Formula
C17H23N7O8
SMILES
C(CC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C17H23N7O8/c18-11(16(29)30)3-6-14(27)23-12(4-1-9(25)7-21-19)15(28)24-13(17(31)32)5-2-10(26)8-22-20/h7-8,11-13H,1-6,18H2,(H,23,27)(H,24,28)(H,29,30)(H,31,32)/t11-,12-,13-/m0/s1
InChIKey
MNHVIVWFCMBFCV-AVGNSLFASA-N
Compound name
(2S)-2-[[(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9096
Patents

453.1608 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.16808 208.0
[M+Na]+ 476.15002 212.1
[M+NH4]+ 471.19462 215.6
[M+K]+ 492.12396 221.9
[M-H]- 452.15352 203.5
[M+Na-2H]- 474.13547 201.0
[M]+ 453.16025 209.3
[M]- 453.16135 209.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe