CID 13382864

Brn 5631280

Structural Information

Molecular Formula
C21H27N5O2
SMILES
COC1=NC(=NC=C1C(=O)NC2C[C@H]3CC[C@@H](C2)N3CCC4=CC=CC=C4)N
InChI
InChI=1S/C21H27N5O2/c1-28-20-18(13-23-21(22)25-20)19(27)24-15-11-16-7-8-17(12-15)26(16)10-9-14-5-3-2-4-6-14/h2-6,13,15-17H,7-12H2,1H3,(H,24,27)(H2,22,23,25)/t15?,16-,17+
InChIKey
NEHPIAIJWUKTFP-ALOPSCKCSA-N
Compound name
2-amino-4-methoxy-N-[(1S,5R)-8-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.21646 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.223736 191.0
[M+Na]+ 404.205678 194.9
[M-H]- 380.209184 195.0
[M+NH4]+ 399.250283 200.7
[M+K]+ 420.179618 189.4
[M+H-H2O]+ 364.213720 179.9
[M+HCOO]- 426.214661 205.9
[M+CH3COO]- 440.230311 198.3
[M+Na-2H]- 402.191126 191.7
[M]+ 381.21591142 188.0
[M]- 381.21700858 188.0
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.