CID 453107

133697-36-6

Structural Information

Molecular Formula
C19H22N2O6
SMILES
CC1=CC=C(C=C1)C(=O)OC[C@@H]2CC[C@@H](O2)N3C=C(C(=O)NC3=O)COC
InChI
InChI=1S/C19H22N2O6/c1-12-3-5-13(6-4-12)18(23)26-11-15-7-8-16(27-15)21-9-14(10-25-2)17(22)20-19(21)24/h3-6,9,15-16H,7-8,10-11H2,1-2H3,(H,20,22,24)/t15-,16+/m0/s1
InChIKey
NAPYYITZTLTINQ-JKSUJKDBSA-N
Compound name
[(2S,5R)-5-[5-(methoxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.1478 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.15508 185.2
[M+Na]+ 397.13702 192.6
[M-H]- 373.14052 192.2
[M+NH4]+ 392.18162 194.1
[M+K]+ 413.11096 190.0
[M+H-H2O]+ 357.14506 175.7
[M+HCOO]- 419.14600 202.7
[M+CH3COO]- 433.16165 213.5
[M+Na-2H]- 395.12247 184.2
[M]+ 374.14725 188.8
[M]- 374.14835 188.8
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.