CID 67119335

330785-84-7

Structural Information

Molecular Formula
C18H21ClN4O4
SMILES
COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)O)N3CCC[C@H]3CO)Cl
InChI
InChI=1S/C18H21ClN4O4/c1-27-15-5-4-11(7-14(15)19)8-20-16-13(17(25)26)9-21-18(22-16)23-6-2-3-12(23)10-24/h4-5,7,9,12,24H,2-3,6,8,10H2,1H3,(H,25,26)(H,20,21,22)/t12-/m0/s1
InChIKey
KJYHORVTWSYSQP-LBPRGKRZSA-N
Compound name
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

392.12512 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.13240 190.9
[M+Na]+ 415.11434 202.4
[M+NH4]+ 410.15894 195.4
[M+K]+ 431.08828 199.0
[M-H]- 391.11784 193.1
[M+Na-2H]- 413.09979 195.8
[M]+ 392.12457 193.0
[M]- 392.12567 193.0
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

patents stripe