PubChemLite - Ac-devd-cho (C20H30N4O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1

InChIKey

UMBVAPCONCILTL-MRHIQRDNSA-N

Compound name

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-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]+	503.19838	210.9
[M+Na]+	525.18032	223.6
[M-H]-	501.18382	229.4
[M+NH4]+	520.22492	224.2
[M+K]+	541.15426	217.8
[M+H-H2O]+	485.18836	212.1
[M+HCOO]-	547.18930	191.2
[M+CH3COO]-	561.20495	249.4
[M+Na-2H]-	523.16577	205.3
[M]+	502.19055	201.5
[M]-	502.19165	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.19838

210.9

[M+Na]+

525.18032

223.6

[M-H]-

501.18382

229.4

[M+NH4]+

520.22492

224.2

[M+K]+

541.15426

217.8

[M+H-H2O]+

485.18836

212.1

[M+HCOO]-

547.18930

191.2

[M+CH3COO]-

561.20495

249.4

[M+Na-2H]-

523.16577

205.3

[M]+

502.19055

201.5

[M]-

502.19165

201.5

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

Ac-devd-cho

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe