CID 6481647

Chembl383174

Structural Information

Molecular Formula
C12H25N7O5
SMILES
C(C[C@@H](COC(=O)NCC(=O)NCCOC(=O)N)N)CN=C(N)N
InChI
InChI=1S/C12H25N7O5/c13-8(2-1-3-18-10(14)15)7-24-12(22)19-6-9(20)17-4-5-23-11(16)21/h8H,1-7,13H2,(H2,16,21)(H,17,20)(H,19,22)(H4,14,15,18)/t8-/m0/s1
InChIKey
VQRNDZTZWFMBNA-QMMMGPOBSA-N
Compound name
[(2S)-2-amino-5-(diaminomethylideneamino)pentyl] N-[2-(2-carbamoyloxyethylamino)-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.1917 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.19898 176.2
[M+Na]+ 370.18092 175.1
[M-H]- 346.18442 174.9
[M+NH4]+ 365.22552 193.8
[M+K]+ 386.15486 177.5
[M+H-H2O]+ 330.18896 166.0
[M+HCOO]- 392.18990 188.5
[M+CH3COO]- 406.20555 231.2
[M+Na-2H]- 368.16637 173.0
[M]+ 347.19115 172.2
[M]- 347.19225 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.