CID 479950

Manzacidin d

Structural Information

Molecular Formula
C13H17N3O4
SMILES
C[C@@]1(C[C@H](N=CN1C)C(=O)O)COC(=O)C2=CC=CN2
InChI
InChI=1S/C13H17N3O4/c1-13(6-10(11(17)18)15-8-16(13)2)7-20-12(19)9-4-3-5-14-9/h3-5,8,10,14H,6-7H2,1-2H3,(H,17,18)/t10-,13+/m0/s1
InChIKey
CWAAMSALISYLDC-GXFFZTMASA-N
Compound name
(4S,6R)-1,6-dimethyl-6-(1H-pyrrole-2-carbonyloxymethyl)-4,5-dihydropyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

279.12192 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.12920 162.8
[M+Na]+ 302.11114 169.3
[M-H]- 278.11464 163.0
[M+NH4]+ 297.15574 176.7
[M+K]+ 318.08508 166.6
[M+H-H2O]+ 262.11918 155.0
[M+HCOO]- 324.12012 177.7
[M+CH3COO]- 338.13577 192.5
[M+Na-2H]- 300.09659 163.7
[M]+ 279.12137 161.5
[M]- 279.12247 161.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.