CID 365888

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

Structural Information

Molecular Formula
C39H54N14O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CCCCCCCC(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C39H54N14O6/c1-50-22-26(18-28(50)36(56)44-14-12-32(40)41)48-38(58)30-16-24(20-52(30)3)46-34(54)10-8-6-5-7-9-11-35(55)47-25-17-31(53(4)21-25)39(59)49-27-19-29(51(2)23-27)37(57)45-15-13-33(42)43/h16-23H,5-15H2,1-4H3,(H3,40,41)(H3,42,43)(H,44,56)(H,45,57)(H,46,54)(H,47,55)(H,48,58)(H,49,59)
InChIKey
FDZUWFCMWTVYOM-UHFFFAOYSA-N
Compound name
N,N'-bis[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]nonanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

814.43506 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.44234 292.1
[M+Na]+ 837.42428 295.7
[M-H]- 813.42778 292.8
[M+NH4]+ 832.46888 295.3
[M+K]+ 853.39822 300.9
[M+H-H2O]+ 797.43232 269.8
[M+HCOO]- 859.43326 294.7
[M+CH3COO]- 873.44891 296.5
[M+Na-2H]- 835.40973 309.9
[M]+ 814.43451 330.7
[M]- 814.43561 330.7
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.