CID 3049677

65118-36-7

Structural Information

Molecular Formula
C21H23N9O6
SMILES
C1=CC(=CC=C1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C21H23N9O6/c22-17-16-18(30-21(23)29-17)25-8-12(27-16)7-24-11-3-1-10(2-4-11)19(34)26-9-14(31)28-13(20(35)36)5-6-15(32)33/h1-4,8,13,24H,5-7,9H2,(H,26,34)(H,28,31)(H,32,33)(H,35,36)(H4,22,23,25,29,30)/t13-/m0/s1
InChIKey
HCNFBAQHFZWSOA-ZDUSSCGKSA-N
Compound name
(2S)-2-[[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]acetyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.17712 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.18440 207.2
[M+Na]+ 520.16634 208.7
[M-H]- 496.16984 207.1
[M+NH4]+ 515.21094 205.7
[M+K]+ 536.14028 206.7
[M+H-H2O]+ 480.17438 196.2
[M+HCOO]- 542.17532 221.7
[M+CH3COO]- 556.19097 252.5
[M+Na-2H]- 518.15179 209.9
[M]+ 497.17657 205.0
[M]- 497.17767 205.0
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.