CID 448605

6-[(z)-amino(imino)methyl]-n-[4-(aminomethyl)phenyl]-4-(pyrimidin-2-ylamino)-2-naphthamide

Structural Information

Molecular Formula
C23H21N7O
SMILES
C1=CN=C(N=C1)NC2=C3C=C(C=CC3=CC(=C2)C(=O)NC4=CC=C(C=C4)CN)C(=N)N
InChI
InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)
InChIKey
CSWQJKHBMACTGB-UHFFFAOYSA-N
Compound name
N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

29
Patents

411.18076 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.18804 194.2
[M+Na]+ 434.16998 198.8
[M-H]- 410.17348 201.4
[M+NH4]+ 429.21458 200.3
[M+K]+ 450.14392 192.1
[M+H-H2O]+ 394.17802 182.5
[M+HCOO]- 456.17896 216.2
[M+CH3COO]- 470.19461 201.6
[M+Na-2H]- 432.15543 200.3
[M]+ 411.18021 189.1
[M]- 411.18131 189.1
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.