CID 25183812

Schembl3019873

Structural Information

Molecular Formula
C22H22N2O6
SMILES
COC(C1=CC=CC=C1)(C2=CC=CC=C2)[C@@H](C(=O)O)OC3=NC(=CC(=N3)CO)CO
InChI
InChI=1S/C22H22N2O6/c1-29-22(15-8-4-2-5-9-15,16-10-6-3-7-11-16)19(20(27)28)30-21-23-17(13-25)12-18(14-26)24-21/h2-12,19,25-26H,13-14H2,1H3,(H,27,28)/t19-/m1/s1
InChIKey
CMUAOIGOKDGFCD-LJQANCHMSA-N
Compound name
(2S)-2-[4,6-bis(hydroxymethyl)pyrimidin-2-yl]oxy-3-methoxy-3,3-diphenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

410.1478 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.15508 195.2
[M+Na]+ 433.13702 198.7
[M-H]- 409.14052 197.9
[M+NH4]+ 428.18162 199.5
[M+K]+ 449.11096 194.9
[M+H-H2O]+ 393.14506 184.5
[M+HCOO]- 455.14600 208.4
[M+CH3COO]- 469.16165 216.6
[M+Na-2H]- 431.12247 198.2
[M]+ 410.14725 196.4
[M]- 410.14835 196.4
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