CID 16129920

Chembl2008688

Structural Information

Molecular Formula
C58H71N21O10
SMILES
CN1C=CN=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCCC(=O)NC5=CN(C(=N5)C(=O)NC6=CN(C(=C6)C(=O)NC7=CN(C(=C7)C(=O)NC8=CN(C(=C8)C(=O)NCCC(=O)NCCCN(C)C)C)C)C)C)C)C)C
InChI
InChI=1S/C58H71N21O10/c1-71(2)19-12-16-59-47(80)14-17-62-52(83)41-22-35(28-74(41)5)64-54(85)43-24-37(30-76(43)7)66-56(87)45-26-39(32-78(45)9)68-58(89)50-70-46(33-79(50)10)69-48(81)13-11-15-61-51(82)40-21-34(27-73(40)4)63-53(84)42-23-36(29-75(42)6)65-55(86)44-25-38(31-77(44)8)67-57(88)49-60-18-20-72(49)3/h18,20-33H,11-17,19H2,1-10H3,(H,59,80)(H,61,82)(H,62,83)(H,63,84)(H,64,85)(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,81)
InChIKey
SOJKDCSKWPDPSS-UHFFFAOYSA-N
Compound name
N-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

1221.5693 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1222.5766 327.7
[M+Na]+ 1244.5585 334.4
[M-H]- 1220.5620 328.5
[M+NH4]+ 1239.6031 331.1
[M+K]+ 1260.5325 337.1
[M+H-H2O]+ 1204.5666 306.0
[M+HCOO]- 1266.5675 329.1
[M+CH3COO]- 1280.5832 329.4
[M+Na-2H]- 1242.5440 330.9
[M]+ 1221.5688 368.0
[M]- 1221.5698 368.0
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

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