CID 16130822

Imim-.beta.-imim-.gamma.-pypy-.beta.-pypy-.beta.-dp

Structural Information

Molecular Formula
C62H79N25O12
SMILES
CN1C=CN=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=O)NC3=CN(C(=N3)C(=O)NC4=CN(C(=C4)C(=O)NCCCC(=O)NC5=CN(C(=N5)C(=O)NC6=CN(C(=C6)C(=O)NCCC(=O)NC7=CN(C(=N7)C(=O)NC8=CN(C(=C8)C(=O)NCCC(=O)NCCCN(C)C)C)C)C)C)C)C)C
InChI
InChI=1S/C62H79N25O12/c1-79(2)23-12-18-63-47(88)14-19-66-56(93)42-27-38(31-83(42)6)72-62(99)54-78-46(35-87(54)10)75-50(91)16-21-68-58(95)43-28-39(32-84(43)7)71-60(97)52-76-44(33-85(52)8)73-48(89)13-11-17-65-55(92)40-26-37(30-81(40)4)70-61(98)53-77-45(34-86(53)9)74-49(90)15-20-67-57(94)41-25-36(29-82(41)5)69-59(96)51-64-22-24-80(51)3/h22,24-35H,11-21,23H2,1-10H3,(H,63,88)(H,65,92)(H,66,93)(H,67,94)(H,68,95)(H,69,96)(H,70,98)(H,71,97)(H,72,99)(H,73,89)(H,74,90)(H,75,91)
InChIKey
OSEPLZKGOOABQB-UHFFFAOYSA-N
Compound name
N-[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

1365.634 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1366.6413 347.0
[M+Na]+ 1388.6232 350.3
[M-H]- 1364.6267 345.1
[M+NH4]+ 1383.6678 348.1
[M+K]+ 1404.5972 352.0
[M+H-H2O]+ 1348.6313 324.6
[M+HCOO]- 1410.6322 345.5
[M+CH3COO]- 1424.6479 345.1
[M+Na-2H]- 1386.6087 350.7
[M]+ 1365.6335 380.6
[M]- 1365.6345 380.6
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

patents stripe