PubChemLite - 1tlo (C15H29N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@H](CC(=O)O)O

InChI

InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/t10-,11-/m0/s1

InChIKey

QPQNJAXBPHVASB-QWRGUYRKSA-N

Compound name

(3S)-4-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-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]+	360.22414	188.6
[M+Na]+	382.20608	186.7
[M-H]-	358.20958	185.2
[M+NH4]+	377.25068	198.1
[M+K]+	398.18002	188.0
[M+H-H2O]+	342.21412	179.9
[M+HCOO]-	404.21506	186.5
[M+CH3COO]-	418.23071	228.6
[M+Na-2H]-	380.19153	181.4
[M]+	359.21631	184.6
[M]-	359.21741	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.22414

188.6

[M+Na]+

382.20608

186.7

[M-H]-

358.20958

185.2

[M+NH4]+

377.25068

198.1

[M+K]+

398.18002

188.0

[M+H-H2O]+

342.21412

179.9

[M+HCOO]-

404.21506

186.5

[M+CH3COO]-

418.23071

228.6

[M+Na-2H]-

380.19153

181.4

[M]+

359.21631

184.6

[M]-

359.21741

184.6

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

1tlo

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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