PubChemLite - (s)-2-(phosphonoxy)caproyl-l-leucyl-p-nitroanilide (C18H28N3O8P)

Structural Information

Molecular Formula

SMILES

CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])OP(=O)(O)O

InChI

InChI=1S/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H2,26,27,28)/t15-,16-/m0/s1

InChIKey

HARXAJAHMRMERT-HOTGVXAUSA-N

Compound name

[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl] dihydrogen phosphate

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]+	446.16868	203.4
[M+Na]+	468.15062	212.8
[M-H]-	444.15412	211.1
[M+NH4]+	463.19522	211.0
[M+K]+	484.12456	204.6
[M+H-H2O]+	428.15866	188.6
[M+HCOO]-	490.15960	208.1
[M+CH3COO]-	504.17525	224.8
[M+Na-2H]-	466.13607	193.4
[M]+	445.16085	192.9
[M]-	445.16195	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.16868

203.4

[M+Na]+

468.15062

212.8

[M-H]-

444.15412

211.1

[M+NH4]+

463.19522

211.0

[M+K]+

484.12456

204.6

[M+H-H2O]+

428.15866

188.6

[M+HCOO]-

490.15960

208.1

[M+CH3COO]-

504.17525

224.8

[M+Na-2H]-

466.13607

193.4

[M]+

445.16085

192.9

[M]-

445.16195

192.9

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

(s)-2-(phosphonoxy)caproyl-l-leucyl-p-nitroanilide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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