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 201.3
[M+Na]+ 445.19182 202.5
[M-H]- 421.19532 204.4
[M+NH4]+ 440.23642 204.0
[M+K]+ 461.16576 202.8
[M+H-H2O]+ 405.19986 190.3
[M+HCOO]- 467.20080 218.6
[M+CH3COO]- 481.21645 245.2
[M+Na-2H]- 443.17727 197.7
[M]+ 422.20205 195.1
[M]- 422.20315 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.