CID 15959163

.gamma.-but-im-py-py-cooch3

Structural Information

Molecular Formula
C22H28N8O5
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)OC)C)NC(=O)C3=NC(=CN3C)NC(=O)CCCN
InChI
InChI=1S/C22H28N8O5/c1-28-10-13(8-15(28)20(32)24-14-9-16(22(34)35-4)29(2)11-14)25-21(33)19-27-17(12-30(19)3)26-18(31)6-5-7-23/h8-12H,5-7,23H2,1-4H3,(H,24,32)(H,25,33)(H,26,31)
InChIKey
FELSEPWRNAIBSC-UHFFFAOYSA-N
Compound name
methyl 4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.21826 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.22554 211.4
[M+Na]+ 507.20748 215.8
[M-H]- 483.21098 219.4
[M+NH4]+ 502.25208 217.7
[M+K]+ 523.18142 214.5
[M+H-H2O]+ 467.21552 201.4
[M+HCOO]- 529.21646 234.2
[M+CH3COO]- 543.23211 248.1
[M+Na-2H]- 505.19293 206.1
[M]+ 484.21771 216.7
[M]- 484.21881 216.7
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.