Icrocaptide (C21H40N8O5)

Structural Information

Molecular Formula

SMILES

CCN([C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)CN

InChI

InChI=1S/C21H40N8O5/c1-2-28(17(30)13-23)16(8-3-4-10-22)19(32)29-12-6-9-15(29)18(31)27-14(20(33)34)7-5-11-26-21(24)25/h14-16H,2-13,22-23H2,1H3,(H,27,31)(H,33,34)(H4,24,25,26)/t14-,15-,16-/m0/s1

InChIKey

LPKPGXJXCZNDJO-JYJNAYRXSA-N

Compound name

(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)-ethylamino]hexanoyl]pyrrolidine-2-carbonyl]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]+	485.319436	215.0
[M+Na]+	507.301378	209.5
[M-H]-	483.304884	215.0
[M+NH4]+	502.345983	215.8
[M+K]+	523.275318	212.3
[M+H-H2O]+	467.309420	204.4
[M+HCOO]-	529.310361	200.1
[M+CH3COO]-	543.326011	260.3
[M+Na-2H]-	505.286826	204.8
[M]+	484.31161142	208.8
[M]-	484.31270858	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.319436

215.0

[M+Na]+

507.301378

209.5

[M-H]-

483.304884

215.0

[M+NH4]+

502.345983

215.8

[M+K]+

523.275318

212.3

[M+H-H2O]+

467.309420

204.4

[M+HCOO]-

529.310361

200.1

[M+CH3COO]-

543.326011

260.3

[M+Na-2H]-

505.286826

204.8

[M]+

484.31161142

208.8

[M]-

484.31270858

208.8

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

Icrocaptide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe