CID 130585

Meapa-acivicin

Structural Information

Molecular Formula
C20H20ClN9O4
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H]([C@@H]4CC(=NO4)Cl)C(=O)O
InChI
InChI=1S/C20H20ClN9O4/c1-30(8-10-7-24-17-15(25-10)16(22)27-20(23)28-17)11-4-2-9(3-5-11)18(31)26-14(19(32)33)12-6-13(21)29-34-12/h2-5,7,12,14H,6,8H2,1H3,(H,26,31)(H,32,33)(H4,22,23,24,27,28)/t12-,14-/m0/s1
InChIKey
KIHCGQIJXRDSSP-JSGCOSHPSA-N
Compound name
(2S)-2-[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

485.1327 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.13998 207.0
[M+Na]+ 508.12192 216.5
[M+NH4]+ 503.16652 208.9
[M+K]+ 524.09586 216.7
[M-H]- 484.12542 211.1
[M+Na-2H]- 506.10737 210.9
[M]+ 485.13215 209.1
[M]- 485.13325 209.1
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.