PubChemLite - 91037-65-9 (C15H27N7O8)

Structural Information

Molecular Formula

SMILES

C(C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N)CN=C(N)N

InChI

InChI=1S/C15H27N7O8/c16-7(2-1-3-19-15(17)18)12(27)20-5-10(24)21-8(4-11(25)26)13(28)22-9(6-23)14(29)30/h7-9,23H,1-6,16H2,(H,20,27)(H,21,24)(H,22,28)(H,25,26)(H,29,30)(H4,17,18,19)/t7-,8-,9-/m0/s1

InChIKey

NNRFRJQMBSBXGO-CIUDSAMLSA-N

Compound name

(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic 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]+	434.19938	188.2
[M+Na]+	456.18132	204.2
[M-H]-	432.18482	206.5
[M+NH4]+	451.22592	191.0
[M+K]+	472.15526	192.3
[M+H-H2O]+	416.18936	185.1
[M+HCOO]-	478.19030	170.4
[M+CH3COO]-	492.20595	245.2
[M+Na-2H]-	454.16677	237.2
[M]+	433.19155	168.9
[M]-	433.19265	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.19938

188.2

[M+Na]+

456.18132

204.2

[M-H]-

432.18482

206.5

[M+NH4]+

451.22592

191.0

[M+K]+

472.15526

192.3

[M+H-H2O]+

416.18936

185.1

[M+HCOO]-

478.19030

170.4

[M+CH3COO]-

492.20595

245.2

[M+Na-2H]-

454.16677

237.2

[M]+

433.19155

168.9

[M]-

433.19265

168.9

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

91037-65-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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