CID 38988971

Chebi:57289

Structural Information

Molecular Formula
C17H27N8O5
SMILES
C[N+](=C(N)N)CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N
InChI
InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H7,19,20,21,22,23,26,27,28,29)/p+1/t9-,10-,13+,14-/m0/s1
InChIKey
IXTVTZOJZHGXNU-ZNIXKSQXSA-O
Compound name
[(3S)-3-amino-5-[[(2S,3S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-2-carboxy-3,6-dihydro-2H-pyran-3-yl]amino]-5-oxopentyl]-(diaminomethylidene)-methylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

423.21045 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.21773 197.5
[M+Na]+ 446.19967 198.2
[M-H]- 422.20317 200.7
[M+NH4]+ 441.24427 199.9
[M+K]+ 462.17361 192.7
[M+H-H2O]+ 406.20771 189.1
[M+HCOO]- 468.20865 214.5
[M+CH3COO]- 482.22430 236.3
[M+Na-2H]- 444.18512 197.2
[M]+ 423.20990 189.8
[M]- 423.21100 189.8
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.