PubChemLite - Devd-cho (C18H28N4O10)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)NC(CC(=O)O)C=O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)N

InChI

InChI=1S/C18H28N4O10/c1-8(2)15(18(32)20-9(7-23)5-13(26)27)22-17(31)11(3-4-12(24)25)21-16(30)10(19)6-14(28)29/h7-11,15H,3-6,19H2,1-2H3,(H,20,32)(H,21,30)(H,22,31)(H,24,25)(H,26,27)(H,28,29)

InChIKey

ZMZRKOASUWINDA-UHFFFAOYSA-N

Compound name

4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic 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]+	461.18782	199.5
[M+Na]+	483.16976	211.9
[M-H]-	459.17326	215.8
[M+NH4]+	478.21436	209.4
[M+K]+	499.14370	205.0
[M+H-H2O]+	443.17780	199.8
[M+HCOO]-	505.17874	181.4
[M+CH3COO]-	519.19439	241.7
[M+Na-2H]-	481.15521	193.9
[M]+	460.17999	188.3
[M]-	460.18109	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.18782

199.5

[M+Na]+

483.16976

211.9

[M-H]-

459.17326

215.8

[M+NH4]+

478.21436

209.4

[M+K]+

499.14370

205.0

[M+H-H2O]+

443.17780

199.8

[M+HCOO]-

505.17874

181.4

[M+CH3COO]-

519.19439

241.7

[M+Na-2H]-

481.15521

193.9

[M]+

460.17999

188.3

[M]-

460.18109

188.3

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

Devd-cho

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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