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]+ 423.209876 201.3
[M+Na]+ 445.191818 202.5
[M-H]- 421.195324 204.4
[M+NH4]+ 440.236423 204.0
[M+K]+ 461.165758 202.8
[M+H-H2O]+ 405.199860 190.3
[M+HCOO]- 467.200801 218.6
[M+CH3COO]- 481.216451 245.2
[M+Na-2H]- 443.177266 197.7
[M]+ 422.20205142 195.1
[M]- 422.20314858 195.1
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.