CID 3009880

1h-pyrrole-2-carboxamide, n-[3-(dimethylamino)propyl]-1-methyl-4-[[[1-methyl-4-[[[1-methyl-4-[[(1-nitro-1h-pyrrol-2-yl)carbonyl]amino]-1h-pyrrol-2-yl]carbonyl]amino]-1h-pyrrol-2-yl]carbonyl]amino]-

Structural Information

Molecular Formula
C28H34N10O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCCN(C)C)C)C)NC(=O)C4=CC=CN4[N+](=O)[O-]
InChI
InChI=1S/C28H34N10O6/c1-33(2)10-7-9-29-25(39)22-12-18(15-34(22)3)31-27(41)24-14-20(17-36(24)5)32-28(42)23-13-19(16-35(23)4)30-26(40)21-8-6-11-37(21)38(43)44/h6,8,11-17H,7,9-10H2,1-5H3,(H,29,39)(H,30,40)(H,31,41)(H,32,42)
InChIKey
RKTRQCUYHWSWDU-UHFFFAOYSA-N
Compound name
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

606.2663 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.27358 236.2
[M+Na]+ 629.25552 243.9
[M-H]- 605.25902 238.6
[M+NH4]+ 624.30012 241.8
[M+K]+ 645.22946 245.6
[M+H-H2O]+ 589.26356 218.3
[M+HCOO]- 651.26450 242.8
[M+CH3COO]- 665.28015 266.4
[M+Na-2H]- 627.24097 253.4
[M]+ 606.26575 281.5
[M]- 606.26685 281.5
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.