PubChemLite - Lys-pro-pro-arg (C22H40N8O5)

Structural Information

Molecular Formula

SMILES

C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C22H40N8O5/c23-10-2-1-6-14(18(31)29-16(21(34)35)8-4-12-27-22(24)25)28-19(32)17-9-5-13-30(17)20(33)15-7-3-11-26-15/h14-17,26H,1-13,23H2,(H,28,32)(H,29,31)(H,34,35)(H4,24,25,27)/t14-,15-,16-,17-/m0/s1

InChIKey

WUUNPBLZLWVARQ-QAETUUGQSA-N

Compound name

(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic 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]+	497.31944	211.5
[M+Na]+	519.30138	204.2
[M-H]-	495.30488	211.3
[M+NH4]+	514.34598	214.6
[M+K]+	535.27532	205.2
[M+H-H2O]+	479.30942	201.1
[M+HCOO]-	541.31036	224.6
[M+CH3COO]-	555.32601	252.8
[M+Na-2H]-	517.28683	201.9
[M]+	496.31161	201.0
[M]-	496.31271	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.31944

211.5

[M+Na]+

519.30138

204.2

[M-H]-

495.30488

211.3

[M+NH4]+

514.34598

214.6

[M+K]+

535.27532

205.2

[M+H-H2O]+

479.30942

201.1

[M+HCOO]-

541.31036

224.6

[M+CH3COO]-

555.32601

252.8

[M+Na-2H]-

517.28683

201.9

[M]+

496.31161

201.0

[M]-

496.31271

201.0

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

Lys-pro-pro-arg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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