CID 366336

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

Structural Information

Molecular Formula
C41H58N14O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CCCCCCCCCC(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C41H58N14O6/c1-52-24-28(20-30(52)38(58)46-16-14-34(42)43)50-40(60)32-18-26(22-54(32)3)48-36(56)12-10-8-6-5-7-9-11-13-37(57)49-27-19-33(55(4)23-27)41(61)51-29-21-31(53(2)25-29)39(59)47-17-15-35(44)45/h18-25H,5-17H2,1-4H3,(H3,42,43)(H3,44,45)(H,46,58)(H,47,59)(H,48,56)(H,49,57)(H,50,60)(H,51,61)
InChIKey
DESJCFPNQIWHTD-UHFFFAOYSA-N
Compound name
N,N'-bis[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]undecanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

842.4664 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.47368 297.6
[M+Na]+ 865.45562 301.2
[M-H]- 841.45912 298.4
[M+NH4]+ 860.50022 300.8
[M+K]+ 881.42956 306.2
[M+H-H2O]+ 825.46366 275.2
[M+HCOO]- 887.46460 300.0
[M+CH3COO]- 901.48025 301.7
[M+Na-2H]- 863.44107 315.6
[M]+ 842.46585 336.1
[M]- 842.46695 336.1
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.