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
2
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 203.4
[M-H]- 436.12962 201.5
[M+NH4]+ 455.17072 204.2
[M+K]+ 476.10006 201.1
[M+H-H2O]+ 420.13416 189.6
[M+HCOO]- 482.13510 212.2
[M+CH3COO]- 496.15075 236.1
[M+Na-2H]- 458.11157 196.0
[M]+ 437.13635 203.5
[M]- 437.13745 203.5
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.