CID 391680

Nsc691222

Structural Information

Molecular Formula
C15H25N7O5
SMILES
C1=CN(C(=O)N=C1N)CCCCOC(=O)NC(CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C15H25N7O5/c16-11-5-8-22(14(25)21-11)7-1-2-9-27-15(26)20-10(12(23)24)4-3-6-19-13(17)18/h5,8,10H,1-4,6-7,9H2,(H,20,26)(H,23,24)(H2,16,21,25)(H4,17,18,19)
InChIKey
GHBFOTASJAWXOK-UHFFFAOYSA-N
Compound name
2-[4-(4-amino-2-oxopyrimidin-1-yl)butoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.1917 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.19898 186.4
[M+Na]+ 406.18092 188.3
[M-H]- 382.18442 185.8
[M+NH4]+ 401.22552 192.7
[M+K]+ 422.15486 187.5
[M+H-H2O]+ 366.18896 175.9
[M+HCOO]- 428.18990 207.5
[M+CH3COO]- 442.20555 231.6
[M+Na-2H]- 404.16637 185.3
[M]+ 383.19115 185.0
[M]- 383.19225 185.0
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.