CID 454497

Chembl1183629

Structural Information

Molecular Formula
C40H56N14O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CCCCCCCCC(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C40H56N14O6/c1-51-23-27(19-29(51)37(57)45-15-13-33(41)42)49-39(59)31-17-25(21-53(31)3)47-35(55)11-9-7-5-6-8-10-12-36(56)48-26-18-32(54(4)22-26)40(60)50-28-20-30(52(2)24-28)38(58)46-16-14-34(43)44/h17-24H,5-16H2,1-4H3,(H3,41,42)(H3,43,44)(H,45,57)(H,46,58)(H,47,55)(H,48,56)(H,49,59)(H,50,60)
InChIKey
TXZWUORHNARFPR-UHFFFAOYSA-N
Compound name
N,N'-bis[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]decanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

828.45074 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.45802 294.8
[M+Na]+ 851.43996 298.4
[M-H]- 827.44346 295.6
[M+NH4]+ 846.48456 298.0
[M+K]+ 867.41390 303.5
[M+H-H2O]+ 811.44800 272.5
[M+HCOO]- 873.44894 297.3
[M+CH3COO]- 887.46459 299.1
[M+Na-2H]- 849.42541 312.8
[M]+ 828.45019 333.4
[M]- 828.45129 333.4
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

No patent data available for this compound.