PubChemLite - Pd-1-in-1 (C12H20N6O7)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C(=O)O)NC(=O)N[C@@H](CC(=O)N)C1=NC(=NO1)[C@H](CO)N)O

InChI

InChI=1S/C12H20N6O7/c1-4(20)8(11(22)23)16-12(24)15-6(2-7(14)21)10-17-9(18-25-10)5(13)3-19/h4-6,8,19-20H,2-3,13H2,1H3,(H2,14,21)(H,22,23)(H2,15,16,24)/t4-,5+,6+,8+/m1/s1

InChIKey

HFOBENSCBRZVSP-LKXGYXEUSA-N

Compound name

(2S,3R)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic 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]+	361.14662	180.7
[M+Na]+	383.12856	180.6
[M-H]-	359.13206	177.9
[M+NH4]+	378.17316	186.2
[M+K]+	399.10250	183.2
[M+H-H2O]+	343.13660	171.4
[M+HCOO]-	405.13754	195.0
[M+CH3COO]-	419.15319	219.7
[M+Na-2H]-	381.11401	176.2
[M]+	360.13879	176.9
[M]-	360.13989	176.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.14662

180.7

[M+Na]+

383.12856

180.6

[M-H]-

359.13206

177.9

[M+NH4]+

378.17316

186.2

[M+K]+

399.10250

183.2

[M+H-H2O]+

343.13660

171.4

[M+HCOO]-

405.13754

195.0

[M+CH3COO]-

419.15319

219.7

[M+Na-2H]-

381.11401

176.2

[M]+

360.13879

176.9

[M]-

360.13989

176.9

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

Pd-1-in-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe