CID 15959167

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

Structural Information

Molecular Formula
C28H35N11O6
SMILES
CCOC(=O)C1=NC(=CN1C)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=NC(=CN4C)NC(=O)CCCN
InChI
InChI=1S/C28H35N11O6/c1-6-45-28(44)24-34-21(15-39(24)5)35-26(42)19-10-16(12-37(19)3)30-25(41)18-11-17(13-36(18)2)31-27(43)23-33-20(14-38(23)4)32-22(40)8-7-9-29/h10-15H,6-9,29H2,1-5H3,(H,30,41)(H,31,43)(H,32,40)(H,35,42)
InChIKey
YPBYKIKWTLGXDT-UHFFFAOYSA-N
Compound name
ethyl 4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

621.27716 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.28444 240.4
[M+Na]+ 644.26638 247.0
[M-H]- 620.26988 236.8
[M+NH4]+ 639.31098 242.7
[M+K]+ 660.24032 245.8
[M+H-H2O]+ 604.27442 219.9
[M+HCOO]- 666.27536 243.7
[M+CH3COO]- 680.29101 274.4
[M+Na-2H]- 642.25183 241.8
[M]+ 621.27661 267.7
[M]- 621.27771 267.7
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.