PubChemLite - N-acetyl-l-phenylalanyl-4-[difluoro(phosphono)methyl]-l-phenylalaninamide (C21H24F2N3O6P)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N

InChI

InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1

InChIKey

KPMMESISHWWXNM-ROUUACIJSA-N

Compound name

[[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-amino-3-oxopropyl]phenyl]-difluoromethyl]phosphonic 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]+	484.14438	208.0
[M+Na]+	506.12632	207.5
[M-H]-	482.12982	206.6
[M+NH4]+	501.17092	211.9
[M+K]+	522.10026	206.4
[M+H-H2O]+	466.13436	195.6
[M+HCOO]-	528.13530	225.9
[M+CH3COO]-	542.15095	240.3
[M+Na-2H]-	504.11177	204.1
[M]+	483.13655	203.0
[M]-	483.13765	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.14438

208.0

[M+Na]+

506.12632

207.5

[M-H]-

482.12982

206.6

[M+NH4]+

501.17092

211.9

[M+K]+

522.10026

206.4

[M+H-H2O]+

466.13436

195.6

[M+HCOO]-

528.13530

225.9

[M+CH3COO]-

542.15095

240.3

[M+Na-2H]-

504.11177

204.1

[M]+

483.13655

203.0

[M]-

483.13765

203.0

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

N-acetyl-l-phenylalanyl-4-[difluoro(phosphono)methyl]-l-phenylalaninamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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