PubChemLite - N-formylmethionyl-leucyl-tyrosine (C21H31N3O6S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CCSC)NC=O

InChI

InChI=1S/C21H31N3O6S/c1-13(2)10-17(23-19(27)16(22-12-25)8-9-31-3)20(28)24-18(21(29)30)11-14-4-6-15(26)7-5-14/h4-7,12-13,16-18,26H,8-11H2,1-3H3,(H,22,25)(H,23,27)(H,24,28)(H,29,30)/t16-,17-,18-/m0/s1

InChIKey

YWWPFLBIDPYGOS-BZSNNMDCSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic 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]+	454.20064	209.0
[M+Na]+	476.18258	206.3
[M-H]-	452.18608	207.4
[M+NH4]+	471.22718	214.5
[M+K]+	492.15652	204.6
[M+H-H2O]+	436.19062	200.1
[M+HCOO]-	498.19156	218.8
[M+CH3COO]-	512.20721	237.1
[M+Na-2H]-	474.16803	201.6
[M]+	453.19281	210.6
[M]-	453.19391	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.20064

209.0

[M+Na]+

476.18258

206.3

[M-H]-

452.18608

207.4

[M+NH4]+

471.22718

214.5

[M+K]+

492.15652

204.6

[M+H-H2O]+

436.19062

200.1

[M+HCOO]-

498.19156

218.8

[M+CH3COO]-

512.20721

237.1

[M+Na-2H]-

474.16803

201.6

[M]+

453.19281

210.6

[M]-

453.19391

210.6

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

N-formylmethionyl-leucyl-tyrosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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