CID 169502215

Calpha-nac-trimethoprim

Structural Information

Molecular Formula
C18H23N5O6S
SMILES
COC1=CC(=CC(=C1OC)OC)C(C2=CN=C(N=C2N)N)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C18H23N5O6S/c1-27-11-4-8(5-12(28-2)14(11)29-3)13(9-6-21-18(20)23-15(9)19)16(24)22-10(7-30)17(25)26/h4-6,10,13,30H,7H2,1-3H3,(H,22,24)(H,25,26)(H4,19,20,21,23)/t10-,13?/m0/s1
InChIKey
XBGOZBDOOKDTLF-NKUHCKNESA-N
Compound name
(2R)-2-[[2-(2,4-diaminopyrimidin-5-yl)-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.1369 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.14418 199.5
[M+Na]+ 460.12612 205.8
[M+NH4]+ 455.17072 201.1
[M+K]+ 476.10006 203.5
[M-H]- 436.12962 199.7
[M+Na-2H]- 458.11157 201.2
[M]+ 437.13635 200.1
[M]- 437.13745 200.1
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.