CID 6338431

(2r,3r,4s)-3-acetamido-2-[(1r,2s)-2,3-dihydroxy-1-[(nitrido-$l^{5}-azanyl)amino]propyl]-4-guanidino-3,4-dihydro-2h-pyran-6-carboxylic acid

Structural Information

Molecular Formula
C12H20N7O6
SMILES
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)N[N+]#N)C(=O)O)N=C(N)N
InChI
InChI=1S/C12H19N7O6/c1-4(21)16-8-5(17-12(13)14)2-7(11(23)24)25-10(8)9(18-19-15)6(22)3-20/h2,5-6,8-10,18,20,22H,3H2,1H3,(H5-,13,14,16,17,21,23,24)/p+1/t5-,6+,8+,9+,10+/m0/s1
InChIKey
OSBQAMLDPAGKBA-UFGQHTETSA-O
Compound name
(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2S)-1-(diazonioamino)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.1475 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15478 183.3
[M+Na]+ 381.13672 184.5
[M-H]- 357.14022 183.9
[M+NH4]+ 376.18132 189.2
[M+K]+ 397.11066 183.1
[M+H-H2O]+ 341.14476 170.4
[M+HCOO]- 403.14570 198.6
[M+CH3COO]- 417.16135 229.6
[M+Na-2H]- 379.12217 182.6
[M]+ 358.14695 171.5
[M]- 358.14805 171.5
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.