CID 72792692

1494675-86-3

Structural Information

Molecular Formula
C18H21N5O3
SMILES
CC1=CC2=C(C(=CN2CC3=C(C(=NC=N3)OC)C)C(=O)NCCO)N=C1
InChI
InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)
InChIKey
VDRYGTNDKXIPSK-UHFFFAOYSA-N
Compound name
N-(2-hydroxyethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

74
Patents

355.16443 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.171706 185.8
[M+Na]+ 378.153648 195.6
[M-H]- 354.157154 188.2
[M+NH4]+ 373.198253 195.6
[M+K]+ 394.127588 190.2
[M+H-H2O]+ 338.161690 175.5
[M+HCOO]- 400.162631 204.5
[M+CH3COO]- 414.178281 216.3
[M+Na-2H]- 376.139096 188.4
[M]+ 355.16388142 191.4
[M]- 355.16497858 191.4
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