CID 471045

3-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]pyridine-4-carboxylic acid

Structural Information

Molecular Formula
C30H35N9O6
SMILES
CN1C=C(C=C1C(=O)NCCCN(C)C)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=C(C=CN=C4)C(=O)O
InChI
InChI=1S/C30H35N9O6/c1-36(2)10-6-8-32-27(41)23-11-19(16-37(23)3)34-29(43)25-13-20(17-39(25)5)35-28(42)24-12-18(15-38(24)4)33-26(40)22-14-31-9-7-21(22)30(44)45/h7,9,11-17H,6,8,10H2,1-5H3,(H,32,41)(H,33,40)(H,34,43)(H,35,42)(H,44,45)
InChIKey
URPCHCGGKWMKCM-UHFFFAOYSA-N
Compound name
3-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

617.27106 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.27834 239.3
[M+Na]+ 640.26028 248.9
[M-H]- 616.26378 241.8
[M+NH4]+ 635.30488 245.7
[M+K]+ 656.23422 239.8
[M+H-H2O]+ 600.26832 228.7
[M+HCOO]- 662.26926 246.7
[M+CH3COO]- 676.28491 276.8
[M+Na-2H]- 638.24573 253.4
[M]+ 617.27051 274.8
[M]- 617.27161 274.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.