CID 91820121

Demethylarginomycin

Structural Information

Molecular Formula
C17H26N8O5
SMILES
CC(CCN=C(N)N)[C@@H](C(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N
InChI
InChI=1S/C17H26N8O5/c1-8(4-6-22-16(20)21)12(19)14(26)23-9-2-3-11(30-13(9)15(27)28)25-7-5-10(18)24-17(25)29/h2-3,5,7-9,11-13H,4,6,19H2,1H3,(H,23,26)(H,27,28)(H2,18,24,29)(H4,20,21,22)/t8?,9-,11+,12-,13-/m0/s1
InChIKey
WWCNUHLVSPMIOL-RWFKXLOKSA-N
Compound name
(2S,3S,6R)-3-[[(2S)-2-amino-5-(diaminomethylideneamino)-3-methylpentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

422.2026 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.20988 197.5
[M+Na]+ 445.19182 199.3
[M+NH4]+ 440.23642 197.1
[M+K]+ 461.16576 201.0
[M-H]- 421.19532 199.0
[M+Na-2H]- 443.17727 196.1
[M]+ 422.20205 196.8
[M]- 422.20315 196.8
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.