PubChemLite - (2s,3r)-2-[[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]amino]-6-(diaminomethylideneamino)-3-formylhexanoic acid (C18H33N7O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N[C@@H]([C@@H](CCCN=C(N)N)C=O)C(=O)O

InChI

InChI=1S/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/t12-,13-/m0/s1

InChIKey

BVNQCAHTTOIOEK-STQMWFEESA-N

Compound name

(2S,3R)-2-[[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]amino]-6-(diaminomethylideneamino)-3-formylhexanoic 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]+	428.26158	199.6
[M+Na]+	450.24352	197.1
[M-H]-	426.24702	198.1
[M+NH4]+	445.28812	204.1
[M+K]+	466.21746	198.2
[M+H-H2O]+	410.25156	190.6
[M+HCOO]-	472.25250	213.1
[M+CH3COO]-	486.26815	240.2
[M+Na-2H]-	448.22897	195.5
[M]+	427.25375	193.3
[M]-	427.25485	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.26158

199.6

[M+Na]+

450.24352

197.1

[M-H]-

426.24702

198.1

[M+NH4]+

445.28812

204.1

[M+K]+

466.21746

198.2

[M+H-H2O]+

410.25156

190.6

[M+HCOO]-

472.25250

213.1

[M+CH3COO]-

486.26815

240.2

[M+Na-2H]-

448.22897

195.5

[M]+

427.25375

193.3

[M]-

427.25485

193.3

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

(2s,3r)-2-[[4-(tert-butylcarbamoyl)piperazine-1-carbonyl]amino]-6-(diaminomethylideneamino)-3-formylhexanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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