PubChemLite - Rg13965 (C19H34N6O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H34N6O7/c1-11(2)16(18(31)32)24-17(30)12(9-15(28)29)23-13(26)10-25(3)14(27)7-5-4-6-8-22-19(20)21/h11-12,16H,4-10H2,1-3H3,(H,23,26)(H,24,30)(H,28,29)(H,31,32)(H4,20,21,22)/t12-,16-/m0/s1

InChIKey

DFZUASVCBNOLMD-LRDDRELGSA-N

Compound name

(2S)-2-[[(2S)-3-carboxy-2-[[2-[6-(diaminomethylideneamino)hexanoyl-methylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic 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]+	459.25618	204.4
[M+Na]+	481.23812	222.1
[M-H]-	457.24162	222.1
[M+NH4]+	476.28272	214.4
[M+K]+	497.21206	213.2
[M+H-H2O]+	441.24616	204.9
[M+HCOO]-	503.24710	188.3
[M+CH3COO]-	517.26275	252.8
[M+Na-2H]-	479.22357	200.2
[M]+	458.24835	190.3
[M]-	458.24945	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.25618

204.4

[M+Na]+

481.23812

222.1

[M-H]-

457.24162

222.1

[M+NH4]+

476.28272

214.4

[M+K]+

497.21206

213.2

[M+H-H2O]+

441.24616

204.9

[M+HCOO]-

503.24710

188.3

[M+CH3COO]-

517.26275

252.8

[M+Na-2H]-

479.22357

200.2

[M]+

458.24835

190.3

[M]-

458.24945

190.3

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

Rg13965

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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