CID 474615

Schembl7071466

Structural Information

Molecular Formula
C21H26N2O5
SMILES
CCC1=C(N(C(=O)NC1=O)CC2CC2(CO)CO)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C21H26N2O5/c1-4-16-17(18(26)14-6-12(2)5-13(3)7-14)23(20(28)22-19(16)27)9-15-8-21(15,10-24)11-25/h5-7,15,24-25H,4,8-11H2,1-3H3,(H,22,27,28)
InChIKey
NDMHWIQNLINNFD-UHFFFAOYSA-N
Compound name
1-[[2,2-bis(hydroxymethyl)cyclopropyl]methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

386.18417 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.19145 192.0
[M+Na]+ 409.17339 202.8
[M-H]- 385.17689 196.8
[M+NH4]+ 404.21799 197.1
[M+K]+ 425.14733 195.8
[M+H-H2O]+ 369.18143 184.6
[M+HCOO]- 431.18237 207.4
[M+CH3COO]- 445.19802 219.1
[M+Na-2H]- 407.15884 190.7
[M]+ 386.18362 197.9
[M]- 386.18472 197.9
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

patents stripe