CID 205778

Ct 4460

Structural Information

Molecular Formula
C21H26N8O3
SMILES
C1=CC(=CC=C1C(=O)NCCC(=N)N)NC(=O)NC2=CC=C(C=C2)C(=O)NCCC(=N)N
InChI
InChI=1S/C21H26N8O3/c22-17(23)9-11-26-19(30)13-1-5-15(6-2-13)28-21(32)29-16-7-3-14(4-8-16)20(31)27-12-10-18(24)25/h1-8H,9-12H2,(H3,22,23)(H3,24,25)(H,26,30)(H,27,31)(H2,28,29,32)
InChIKey
KAAGBXQRMZVLDN-UHFFFAOYSA-N
Compound name
N-(3-amino-3-iminopropyl)-4-[[4-[(3-amino-3-iminopropyl)carbamoyl]phenyl]carbamoylamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.2128 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.22008 201.4
[M+Na]+ 461.20202 199.8
[M-H]- 437.20552 206.3
[M+NH4]+ 456.24662 206.7
[M+K]+ 477.17596 198.4
[M+H-H2O]+ 421.21006 190.2
[M+HCOO]- 483.21100 226.4
[M+CH3COO]- 497.22665 251.9
[M+Na-2H]- 459.18747 200.8
[M]+ 438.21225 193.6
[M]- 438.21335 193.6
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.