CID 18219400

Dnr

Structural Information

Molecular Formula
C14H25N7O7
SMILES
C(CC(C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)N)CN=C(N)N
InChI
InChI=1S/C14H25N7O7/c15-6(4-10(23)24)11(25)21-8(5-9(16)22)12(26)20-7(13(27)28)2-1-3-19-14(17)18/h6-8H,1-5,15H2,(H2,16,22)(H,20,26)(H,21,25)(H,23,24)(H,27,28)(H4,17,18,19)
InChIKey
CASGONAXMZPHCK-UHFFFAOYSA-N
Compound name
2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.18155 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.18883 180.1
[M+Na]+ 426.17077 197.6
[M-H]- 402.17427 198.3
[M+NH4]+ 421.21537 183.6
[M+K]+ 442.14471 185.1
[M+H-H2O]+ 386.17881 177.8
[M+HCOO]- 448.17975 163.6
[M+CH3COO]- 462.19540 242.0
[M+Na-2H]- 424.15622 176.9
[M]+ 403.18100 160.9
[M]- 403.18210 160.9
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.