CID 6481652

Chembl193506

Structural Information

Molecular Formula
C17H30N6O6
SMILES
C(CCN)CC(COC(=O)N)NC(=O)OCC(CCCNC1=C(C(=O)C1=O)N)N
InChI
InChI=1S/C17H30N6O6/c18-6-2-1-5-11(9-28-16(21)26)23-17(27)29-8-10(19)4-3-7-22-13-12(20)14(24)15(13)25/h10-11,22H,1-9,18-20H2,(H2,21,26)(H,23,27)
InChIKey
FVMHPUSGILCYQW-UHFFFAOYSA-N
Compound name
[2-amino-5-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]pentyl] N-(6-amino-1-carbamoyloxyhexan-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.2227 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.22998 211.3
[M+Na]+ 437.21192 208.3
[M-H]- 413.21542 211.3
[M+NH4]+ 432.25652 211.2
[M+K]+ 453.18586 212.7
[M+H-H2O]+ 397.21996 192.5
[M+HCOO]- 459.22090 232.0
[M+CH3COO]- 473.23655 243.9
[M+Na-2H]- 435.19737 203.0
[M]+ 414.22215 218.3
[M]- 414.22325 218.3
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.