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

30
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

literature stripe

Patent stripe

patents stripe