PubChemLite - 12271-03-3 (C21H41N5O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C21H41N5O4/c22-12-6-4-10-16(24)19(27)26-18(14-15-8-2-1-3-9-15)20(28)25-17(21(29)30)11-5-7-13-23/h15-18H,1-14,22-24H2,(H,25,28)(H,26,27)(H,29,30)/t16-,17-,18-/m0/s1

InChIKey

FAEVHSYIPGKFKU-BZSNNMDCSA-N

Compound name

(2S)-6-amino-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoic 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]+	428.32314	205.6
[M+Na]+	450.30508	199.3
[M-H]-	426.30858	202.8
[M+NH4]+	445.34968	211.1
[M+K]+	466.27902	198.8
[M+H-H2O]+	410.31312	196.2
[M+HCOO]-	472.31406	219.0
[M+CH3COO]-	486.32971	241.1
[M+Na-2H]-	448.29053	196.5
[M]+	427.31531	196.6
[M]-	427.31641	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.32314

205.6

[M+Na]+

450.30508

199.3

[M-H]-

426.30858

202.8

[M+NH4]+

445.34968

211.1

[M+K]+

466.27902

198.8

[M+H-H2O]+

410.31312

196.2

[M+HCOO]-

472.31406

219.0

[M+CH3COO]-

486.32971

241.1

[M+Na-2H]-

448.29053

196.5

[M]+

427.31531

196.6

[M]-

427.31641

196.6

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

12271-03-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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