CID 456183

Tcmdc-137341

Structural Information

Molecular Formula
C20H21N5O3
SMILES
COC1=CC(=CC(=C1OC)OC)CN2C=CC3=C2C=CC4=C3C(=NC(=N4)N)N
InChI
InChI=1S/C20H21N5O3/c1-26-15-8-11(9-16(27-2)18(15)28-3)10-25-7-6-12-14(25)5-4-13-17(12)19(21)24-20(22)23-13/h4-9H,10H2,1-3H3,(H4,21,22,23,24)
InChIKey
PEHGSOABNCOXTN-UHFFFAOYSA-N
Compound name
7-[(3,4,5-trimethoxyphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

379.16443 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.17171 192.0
[M+Na]+ 402.15365 203.3
[M-H]- 378.15715 197.6
[M+NH4]+ 397.19825 203.3
[M+K]+ 418.12759 197.7
[M+H-H2O]+ 362.16169 181.7
[M+HCOO]- 424.16263 213.0
[M+CH3COO]- 438.17828 202.3
[M+Na-2H]- 400.13910 195.4
[M]+ 379.16388 198.0
[M]- 379.16498 198.0
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