CID 3011747

1h-pyrrole-2-carboxamide, n-[5-[[[5-[[[5-[[(3-amino-3-iminopropyl)amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]amino]carbonyl]-1-methyl-1h-pyrrol-3-yl]-4-formyl-1-methyl-

Structural Information

Molecular Formula
C28H32N10O5
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=N)N)C)C)C)C=O
InChI
InChI=1S/C28H32N10O5/c1-35-11-16(15-39)7-20(35)26(41)32-18-9-22(37(3)13-18)28(43)34-19-10-23(38(4)14-19)27(42)33-17-8-21(36(2)12-17)25(40)31-6-5-24(29)30/h7-15H,5-6H2,1-4H3,(H3,29,30)(H,31,40)(H,32,41)(H,33,42)(H,34,43)
InChIKey
BVBNGNDOLGEHCF-UHFFFAOYSA-N
Compound name
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formyl-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.25574 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.26302 240.2
[M+Na]+ 611.24496 247.4
[M-H]- 587.24846 240.0
[M+NH4]+ 606.28956 244.0
[M+K]+ 627.21890 249.7
[M+H-H2O]+ 571.25300 220.3
[M+HCOO]- 633.25394 245.0
[M+CH3COO]- 647.26959 273.0
[M+Na-2H]- 609.23041 248.9
[M]+ 588.25519 272.3
[M]- 588.25629 272.3
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.