CID 149714

[2-[[5-[[5-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-2-oxo-ethyl]-triethyl-ammonium

Structural Information

Molecular Formula
C23H37N8O3
SMILES
CC[N+](CC)(CC)CC(=O)NC1=CN(C(=C1)C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C23H36N8O3/c1-6-31(7-2,8-3)15-21(32)27-16-11-19(30(5)13-16)23(34)28-17-12-18(29(4)14-17)22(33)26-10-9-20(24)25/h11-14H,6-10,15H2,1-5H3,(H5-,24,25,26,27,28,32,33,34)/p+1
InChIKey
OGMDCDFXNOSAGM-UHFFFAOYSA-O
Compound name
[2-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]-triethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.29886 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.30614 211.5
[M+Na]+ 496.28808 212.4
[M-H]- 472.29158 217.8
[M+NH4]+ 491.33268 219.0
[M+K]+ 512.26202 205.3
[M+H-H2O]+ 456.29612 203.9
[M+HCOO]- 518.29706 235.2
[M+CH3COO]- 532.31271 247.6
[M+Na-2H]- 494.27353 212.6
[M]+ 473.29831 211.8
[M]- 473.29941 211.8
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.