PubChemLite - 25024-53-7 (C17H19N5O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CN(C=N1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C17H19N5O8/c1-17(2,3)30-16(25)19-12(15(23)24)6-10-8-20(9-18-10)13-5-4-11(21(26)27)7-14(13)22(28)29/h4-5,7-9,12H,6H2,1-3H3,(H,19,25)(H,23,24)/t12-/m0/s1

InChIKey

KPGVUOQMOHGHEW-LBPRGKRZSA-N

Compound name

(2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	422.13063	190.3
[M+Na]+	444.11257	191.6
[M-H]-	420.11607	193.8
[M+NH4]+	439.15717	205.0
[M+K]+	460.08651	182.7
[M+H-H2O]+	404.12061	190.3
[M+HCOO]-	466.12155	209.7
[M+CH3COO]-	480.13720	211.3
[M+Na-2H]-	442.09802	197.3
[M]+	421.12280	188.1
[M]-	421.12390	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.13063

190.3

[M+Na]+

444.11257

191.6

[M-H]-

420.11607

193.8

[M+NH4]+

439.15717

205.0

[M+K]+

460.08651

182.7

[M+H-H2O]+

404.12061

190.3

[M+HCOO]-

466.12155

209.7

[M+CH3COO]-

480.13720

211.3

[M+Na-2H]-

442.09802

197.3

[M]+

421.12280

188.1

[M]-

421.12390

188.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

25024-53-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe