CID 67296752

1216941-97-7

Structural Information

Molecular Formula
C15H21N3O3
SMILES
CC1=CN=C(C=N1)C(=O)N[C@@H](CCCCCC=C)C(=O)O
InChI
InChI=1S/C15H21N3O3/c1-3-4-5-6-7-8-12(15(20)21)18-14(19)13-10-16-11(2)9-17-13/h3,9-10,12H,1,4-8H2,2H3,(H,18,19)(H,20,21)/t12-/m0/s1
InChIKey
VRYQWFBVHILOGF-LBPRGKRZSA-N
Compound name
(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]non-8-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

291.1583 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.165576 170.4
[M+Na]+ 314.147518 174.8
[M-H]- 290.151024 169.2
[M+NH4]+ 309.192123 181.9
[M+K]+ 330.121458 171.6
[M+H-H2O]+ 274.155560 161.8
[M+HCOO]- 336.156501 188.2
[M+CH3COO]- 350.172151 203.8
[M+Na-2H]- 312.132966 171.2
[M]+ 291.15775142 171.5
[M]- 291.15884858 171.5
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

patents stripe