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

6
Patents

410.1478 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.155076 195.2
[M+Na]+ 433.137018 198.7
[M-H]- 409.140524 197.9
[M+NH4]+ 428.181623 199.5
[M+K]+ 449.110958 194.9
[M+H-H2O]+ 393.145060 184.5
[M+HCOO]- 455.146001 208.4
[M+CH3COO]- 469.161651 216.6
[M+Na-2H]- 431.122466 198.2
[M]+ 410.14725142 196.4
[M]- 410.14834858 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