CID 366338

N,n'-bis[5-[[5-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]dodecanediamide

Structural Information

Molecular Formula
C42H60N14O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CCCCCCCCCCC(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C42H60N14O6/c1-53-25-29(21-31(53)39(59)47-17-15-35(43)44)51-41(61)33-19-27(23-55(33)3)49-37(57)13-11-9-7-5-6-8-10-12-14-38(58)50-28-20-34(56(4)24-28)42(62)52-30-22-32(54(2)26-30)40(60)48-18-16-36(45)46/h19-26H,5-18H2,1-4H3,(H3,43,44)(H3,45,46)(H,47,59)(H,48,60)(H,49,57)(H,50,58)(H,51,61)(H,52,62)
InChIKey
KKCKFTINHCTAFI-UHFFFAOYSA-N
Compound name
N,N'-bis[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]dodecanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

856.48206 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.48934 300.4
[M+Na]+ 879.47128 304.0
[M-H]- 855.47478 301.1
[M+NH4]+ 874.51588 303.5
[M+K]+ 895.44522 308.8
[M+H-H2O]+ 839.47932 277.9
[M+HCOO]- 901.48026 302.7
[M+CH3COO]- 915.49591 304.3
[M+Na-2H]- 877.45673 318.4
[M]+ 856.48151 338.8
[M]- 856.48261 338.8
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.