CID 3052041

Sarcosine, n-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-

Structural Information

Molecular Formula
C18H20N8O3
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N(C)CC(=O)O
InChI
InChI=1S/C18H20N8O3/c1-25(8-11-7-21-16-14(22-11)15(19)23-18(20)24-16)12-5-3-10(4-6-12)17(29)26(2)9-13(27)28/h3-7H,8-9H2,1-2H3,(H,27,28)(H4,19,20,21,23,24)
InChIKey
SFAAQHUYJLWKQB-UHFFFAOYSA-N
Compound name
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.16583 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.17311 192.5
[M+Na]+ 419.15505 198.3
[M-H]- 395.15855 196.2
[M+NH4]+ 414.19965 197.8
[M+K]+ 435.12899 195.5
[M+H-H2O]+ 379.16309 181.1
[M+HCOO]- 441.16403 211.3
[M+CH3COO]- 455.17968 237.4
[M+Na-2H]- 417.14050 196.5
[M]+ 396.16528 193.1
[M]- 396.16638 193.1
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.