CID 362827

Nsc627184

Structural Information

Molecular Formula
C25H35N11O9
SMILES
CCOC(=O)NC(=O)C1=CN(C(=O)NC1=O)CC(=O)NCC(=O)NCC(=O)N2CCN(CC2)CCN3C(=NC(=C3N)C(=O)N)C
InChI
InChI=1S/C25H35N11O9/c1-3-45-25(44)32-23(42)15-12-35(24(43)31-22(15)41)13-17(38)28-10-16(37)29-11-18(39)34-7-4-33(5-8-34)6-9-36-14(2)30-19(20(36)26)21(27)40/h12H,3-11,13,26H2,1-2H3,(H2,27,40)(H,28,38)(H,29,37)(H,31,41,43)(H,32,42,44)
InChIKey
LCURSPYXRYAJBT-UHFFFAOYSA-N
Compound name
ethyl N-[1-[2-[[2-[[2-[4-[2-(5-amino-4-carbamoyl-2-methylimidazol-1-yl)ethyl]piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2,4-dioxopyrimidine-5-carbonyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.2619 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.26918 238.2
[M+Na]+ 656.25112 237.6
[M-H]- 632.25462 228.9
[M+NH4]+ 651.29572 236.4
[M+K]+ 672.22506 230.0
[M+H-H2O]+ 616.25916 216.6
[M+HCOO]- 678.26010 237.8
[M+CH3COO]- 692.27575 277.6
[M+Na-2H]- 654.23657 248.8
[M]+ 633.26135 256.4
[M]- 633.26245 256.4
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.