CID 3047134

Wk 23

Structural Information

Molecular Formula
C17H22N4O4
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N[C@@H](CCC(=O)N)C(=O)OC
InChI
InChI=1S/C17H22N4O4/c1-11-15(19-13(17(24)25-3)9-10-14(18)22)16(23)21(20(11)2)12-7-5-4-6-8-12/h4-8,13,19H,9-10H2,1-3H3,(H2,18,22)/t13-/m0/s1
InChIKey
IVNMQXRMRGXFPD-ZDUSSCGKSA-N
Compound name
methyl (2S)-5-amino-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1641 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.17138 181.0
[M+Na]+ 369.15332 187.5
[M-H]- 345.15682 185.5
[M+NH4]+ 364.19792 192.5
[M+K]+ 385.12726 184.8
[M+H-H2O]+ 329.16136 171.9
[M+HCOO]- 391.16230 202.4
[M+CH3COO]- 405.17795 218.7
[M+Na-2H]- 367.13877 179.0
[M]+ 346.16355 183.8
[M]- 346.16465 183.8
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.