CID 6480857

Chembl188273

Structural Information

Molecular Formula
C21H25N7O2
SMILES
CN1C(=CC=C1C2=C(C=C(C=C2)N=C(N)N)OC)C3=C(C=C(C=C3)N=C(N)N)OC
InChI
InChI=1S/C21H25N7O2/c1-28-16(14-6-4-12(26-20(22)23)10-18(14)29-2)8-9-17(28)15-7-5-13(27-21(24)25)11-19(15)30-3/h4-11H,1-3H3,(H4,22,23,26)(H4,24,25,27)
InChIKey
DCHHKRWTAQQXAG-UHFFFAOYSA-N
Compound name
2-[4-[5-[4-(diaminomethylideneamino)-2-methoxyphenyl]-1-methylpyrrol-2-yl]-3-methoxyphenyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.20697 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.21425 198.2
[M+Na]+ 430.19619 203.6
[M-H]- 406.19969 208.9
[M+NH4]+ 425.24079 208.1
[M+K]+ 446.17013 200.3
[M+H-H2O]+ 390.20423 187.2
[M+HCOO]- 452.20517 226.1
[M+CH3COO]- 466.22082 245.8
[M+Na-2H]- 428.18164 196.6
[M]+ 407.20642 196.7
[M]- 407.20752 196.8
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.