CID 365886

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

Structural Information

Molecular Formula
C38H52N14O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CCCCCCC(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C38H52N14O6/c1-49-21-25(17-27(49)35(55)43-13-11-31(39)40)47-37(57)29-15-23(19-51(29)3)45-33(53)9-7-5-6-8-10-34(54)46-24-16-30(52(4)20-24)38(58)48-26-18-28(50(2)22-26)36(56)44-14-12-32(41)42/h15-22H,5-14H2,1-4H3,(H3,39,40)(H3,41,42)(H,43,55)(H,44,56)(H,45,53)(H,46,54)(H,47,57)(H,48,58)
InChIKey
KVNUFHCWUFUAQY-UHFFFAOYSA-N
Compound name
N,N'-bis[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]octanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

800.41943 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.42671 289.3
[M+Na]+ 823.40865 292.9
[M-H]- 799.41215 290.0
[M+NH4]+ 818.45325 292.5
[M+K]+ 839.38259 298.3
[M+H-H2O]+ 783.41669 267.1
[M+HCOO]- 845.41763 292.0
[M+CH3COO]- 859.43328 293.8
[M+Na-2H]- 821.39410 307.1
[M]+ 800.41888 328.0
[M]- 800.41998 328.0
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.