PubChemLite - Benzyloxycarbonylvalyl-alanyl-aspartyl fluoromethyl ketone (C22H28FN3O8)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C22H28FN3O8/c1-12(2)18(26-22(33)34-11-14-7-5-4-6-8-14)21(32)24-13(3)20(31)25-15(9-17(28)29)19(30)16(27)10-23/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,24,32)(H,25,31)(H,26,33)(H,28,29)/t13-,15-,18-/m0/s1

InChIKey

HAXHVDDVZGEGCP-YEWWUXTCSA-N

Compound name

(3S)-6-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4,5-dioxohexanoic 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]+	482.19332	211.2
[M+Na]+	504.17526	219.9
[M-H]-	480.17876	217.1
[M+NH4]+	499.21986	217.8
[M+K]+	520.14920	210.7
[M+H-H2O]+	464.18330	201.6
[M+HCOO]-	526.18424	197.4
[M+CH3COO]-	540.19989	244.5
[M+Na-2H]-	502.16071	202.1
[M]+	481.18549	196.6
[M]-	481.18659	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.19332

211.2

[M+Na]+

504.17526

219.9

[M-H]-

480.17876

217.1

[M+NH4]+

499.21986

217.8

[M+K]+

520.14920

210.7

[M+H-H2O]+

464.18330

201.6

[M+HCOO]-

526.18424

197.4

[M+CH3COO]-

540.19989

244.5

[M+Na-2H]-

502.16071

202.1

[M]+

481.18549

196.6

[M]-

481.18659

196.6

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

Benzyloxycarbonylvalyl-alanyl-aspartyl fluoromethyl ketone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe