PubChemLite - Dihexa (C27H44N4O5)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCCCCCC(=O)N

InChI

InChI=1S/C27H44N4O5/c1-4-6-8-12-24(34)30-22(18-20-13-15-21(32)16-14-20)26(35)31-25(19(3)5-2)27(36)29-17-10-7-9-11-23(28)33/h13-16,19,22,25,32H,4-12,17-18H2,1-3H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35)/t19-,22-,25-/m0/s1

InChIKey

XEUVNVNAVKZSPT-JTJYXVOQSA-N

Compound name

(2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide

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]+	505.33846	230.9
[M+Na]+	527.32040	226.5
[M-H]-	503.32390	229.8
[M+NH4]+	522.36500	227.2
[M+K]+	543.29434	225.2
[M+H-H2O]+	487.32844	220.9
[M+HCOO]-	549.32938	217.1
[M+CH3COO]-	563.34503	255.3
[M+Na-2H]-	525.30585	221.2
[M]+	504.33063	231.2
[M]-	504.33173	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.33846

230.9

[M+Na]+

527.32040

226.5

[M-H]-

503.32390

229.8

[M+NH4]+

522.36500

227.2

[M+K]+

543.29434

225.2

[M+H-H2O]+

487.32844

220.9

[M+HCOO]-

549.32938

217.1

[M+CH3COO]-

563.34503

255.3

[M+Na-2H]-

525.30585

221.2

[M]+

504.33063

231.2

[M]-

504.33173

231.2

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

Dihexa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe